(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

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

About (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 44585727) has the molecular formula C84H120N24O22S2 and a molecular weight of 1882.16 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID	44585727
Molecular Formula	C84H120N24O22S2
Molecular Weight	1882.16 g/mol
Exact Mass	1880.85
IUPAC Name	(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChI	InChI=1S/C84H120N24O22S2/c1-43(2)31-54(75(121)103-59(34-49-22-24-51(110)25-23-49)82(128)108-30-13-20-62(108)80(126)105-60(40-131)78(124)102-58(36-65(87)112)72(118)93-39-67(114)107-29-14-21-63(107)83(129)130)99-70(116)45(4)95-69(115)44(3)96-74(120)55(32-47-15-8-6-9-16-47)101-77(123)57(35-50-37-90-42-94-50)97-66(113)38-92-81(127)68(46(5)109)106-79(125)61(41-132)104-76(122)56(33-48-17-10-7-11-18-48)100-73(119)53(19-12-28-91-84(88)89)98-71(117)52(85)26-27-64(86)111/h6-11,15-18,22-25,37,42-46,52-63,68,109-110,131-132H,12-14,19-21,26-36,38-41,85H2,1-5H3,(H2,86,111)(H2,87,112)(H,90,94)(H,92,127)(H,93,118)(H,95,115)(H,96,120)(H,97,113)(H,98,117)(H,99,116)(H,100,119)(H,101,123)(H,102,124)(H,103,121)(H,104,122)(H,105,126)(H,106,125)(H,129,130)(H4,88,89,91)/t44-,45-,46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+/m1/s1
InChIKey	ZBSWPNUTNJHBSC-IILIRIRYSA-N
XLogP	-7.44
TPSA	728.56 Å²
H-Bond Donors	26
H-Bond Acceptors	26
Rotatable Bonds	53
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.16
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	26

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)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 44585727) is (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZBSWPNUTNJHBSC-IILIRIRYSA-N. The full InChI is InChI=1S/C84H120N24O22S2/c1-43(2)31-54(75(121)103-59(34-49-22-24-51(110)25-23-49)82(128)108-30-13-20-62(108)80(126)105-60(40-131)78(124)102-58(36-65(87)112)72(118)93-39-67(114)107-29-14-21-63(107)83(129)130)99-70(116)45(4)95-69(115)44(3)96-74(120)55(32-47-15-8-6-9-16-47)101-77(123)57(35-50-37-90-42-94-50)97-66(113)38-92-81(127)68(46(5)109)106-79(125)61(41-132)104-76(122)56(33-48-17-10-7-11-18-48)100-73(119)53(19-12-28-91-84(88)89)98-71(117)52(85)26-27-64(86)111/h6-11,15-18,22-25,37,42-46,52-63,68,109-110,131-132H,12-14,19-21,26-36,38-41,85H2,1-5H3,(H2,86,111)(H2,87,112)(H,90,94)(H,92,127)(H,93,118)(H,95,115)(H,96,120)(H,97,113)(H,98,117)(H,99,116)(H,100,119)(H,101,123)(H,102,124)(H,103,121)(H,104,122)(H,105,126)(H,106,125)(H,129,130)(H4,88,89,91)/t44-,45-,46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+/m1/s1.

What are the key properties of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44585727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).