(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 175916958) has the molecular formula C99H153N25O29S and a molecular weight of 2189.53 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name	(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID	175916958
Molecular Formula	C99H153N25O29S
Molecular Weight	2189.53 g/mol
Exact Mass	2188.10
IUPAC Name	(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChI	InChI=1S/C99H153N25O29S/c1-13-53(8)80(98(152)153)123-93(147)67(42-57-23-16-14-17-24-57)111-74(130)47-106-85(139)62(27-20-21-38-100)114-90(144)69(44-59-29-31-60(127)32-30-59)119-91(145)68(43-58-25-18-15-19-26-58)117-82(136)54(9)109-73(129)46-108-87(141)70(45-72(102)128)120-94(148)71(49-125)112-75(131)48-107-86(140)63(28-22-39-105-99(103)104)115-95(149)78(51(4)5)121-89(143)65(34-36-77(134)135)116-96(150)79(52(6)7)122-97(151)81(56(11)126)124-92(146)66(41-50(2)3)118-88(142)64(33-35-76(132)133)113-83(137)55(10)110-84(138)61(101)37-40-154-12/h14-19,23-26,29-32,50-56,61-71,78-81,125-127H,13,20-22,27-28,33-49,100-101H2,1-12H3,(H2,102,128)(H,106,139)(H,107,140)(H,108,141)(H,109,129)(H,110,138)(H,111,130)(H,112,131)(H,113,137)(H,114,144)(H,115,149)(H,116,150)(H,117,136)(H,118,142)(H,119,145)(H,120,148)(H,121,143)(H,122,151)(H,123,147)(H,124,146)(H,132,133)(H,134,135)(H,152,153)(H4,103,104,105)/t53-,54-,55-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,81-/m0/s1
InChIKey	DMQFQFLNHINODS-ABKMIRJISA-N
XLogP	-7.50
TPSA	882.52 Å²
H-Bond Donors	31
H-Bond Acceptors	30
Rotatable Bonds	72
Heavy Atoms	154
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.53
LogP ≤ 5	-7.50
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	30

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'}

Analyze (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 175916958) is (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The InChIKey is DMQFQFLNHINODS-ABKMIRJISA-N. The full InChI is InChI=1S/C99H153N25O29S/c1-13-53(8)80(98(152)153)123-93(147)67(42-57-23-16-14-17-24-57)111-74(130)47-106-85(139)62(27-20-21-38-100)114-90(144)69(44-59-29-31-60(127)32-30-59)119-91(145)68(43-58-25-18-15-19-26-58)117-82(136)54(9)109-73(129)46-108-87(141)70(45-72(102)128)120-94(148)71(49-125)112-75(131)48-107-86(140)63(28-22-39-105-99(103)104)115-95(149)78(51(4)5)121-89(143)65(34-36-77(134)135)116-96(150)79(52(6)7)122-97(151)81(56(11)126)124-92(146)66(41-50(2)3)118-88(142)64(33-35-76(132)133)113-83(137)55(10)110-84(138)61(101)37-40-154-12/h14-19,23-26,29-32,50-56,61-71,78-81,125-127H,13,20-22,27-28,33-49,100-101H2,1-12H3,(H2,102,128)(H,106,139)(H,107,140)(H,108,141)(H,109,129)(H,110,138)(H,111,130)(H,112,131)(H,113,137)(H,114,144)(H,115,149)(H,116,150)(H,117,136)(H,118,142)(H,119,145)(H,120,148)(H,121,143)(H,122,151)(H,123,147)(H,124,146)(H,132,133)(H,134,135)(H,152,153)(H4,103,104,105)/t53-,54-,55-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,81-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 175916958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).