(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 175899693) has the molecular formula C84H142N32O27S3 and a molecular weight of 2128.46 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
PubChem CID	175899693
Molecular Formula	C84H142N32O27S3
Molecular Weight	2128.46 g/mol
Exact Mass	2126.99
IUPAC Name	(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O
InChI	InChI=1S/C84H142N32O27S3/c1-40(2)25-52(69(129)98-34-63(124)115-66(43(6)119)81(141)108-50(19-24-146-8)74(134)107-49(16-17-64(125)126)75(135)116-65(41(3)4)80(140)109-51(82(142)143)13-9-10-20-85)111-79(139)58(37-144)104-62(123)33-99-71(131)56(35-117)103-61(122)32-96-67(127)42(5)102-60(121)31-97-70(130)53(26-44-29-92-38-100-44)112-72(132)47(14-11-21-94-83(88)89)105-76(136)54(27-45-30-93-39-101-45)113-78(138)57(36-118)114-73(133)48(15-12-22-95-84(90)91)106-77(137)55(28-59(87)120)110-68(128)46(86)18-23-145-7/h29-30,38-43,46-58,65-66,117-119,144H,9-28,31-37,85-86H2,1-8H3,(H2,87,120)(H,92,100)(H,93,101)(H,96,127)(H,97,130)(H,98,129)(H,99,131)(H,102,121)(H,103,122)(H,104,123)(H,105,136)(H,106,137)(H,107,134)(H,108,141)(H,109,140)(H,110,128)(H,111,139)(H,112,132)(H,113,138)(H,114,133)(H,115,124)(H,116,135)(H,125,126)(H,142,143)(H4,88,89,94)(H4,90,91,95)/t42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-,66-/m0/s1
InChIKey	INUHRCZZQAXGLD-FUBKMKBISA-N
XLogP	-14.01
TPSA	964.48 Å²
H-Bond Donors	36
H-Bond Acceptors	34
Rotatable Bonds	73
Heavy Atoms	146
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.46
LogP ≤ 5	-14.01
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 175899693) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The InChIKey is INUHRCZZQAXGLD-FUBKMKBISA-N. The full InChI is InChI=1S/C84H142N32O27S3/c1-40(2)25-52(69(129)98-34-63(124)115-66(43(6)119)81(141)108-50(19-24-146-8)74(134)107-49(16-17-64(125)126)75(135)116-65(41(3)4)80(140)109-51(82(142)143)13-9-10-20-85)111-79(139)58(37-144)104-62(123)33-99-71(131)56(35-117)103-61(122)32-96-67(127)42(5)102-60(121)31-97-70(130)53(26-44-29-92-38-100-44)112-72(132)47(14-11-21-94-83(88)89)105-76(136)54(27-45-30-93-39-101-45)113-78(138)57(36-118)114-73(133)48(15-12-22-95-84(90)91)106-77(137)55(28-59(87)120)110-68(128)46(86)18-23-145-7/h29-30,38-43,46-58,65-66,117-119,144H,9-28,31-37,85-86H2,1-8H3,(H2,87,120)(H,92,100)(H,93,101)(H,96,127)(H,97,130)(H,98,129)(H,99,131)(H,102,121)(H,103,122)(H,104,123)(H,105,136)(H,106,137)(H,107,134)(H,108,141)(H,109,140)(H,110,128)(H,111,139)(H,112,132)(H,113,138)(H,114,133)(H,115,124)(H,116,135)(H,125,126)(H,142,143)(H4,88,89,94)(H4,90,91,95)/t42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-,66-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 175899693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).