(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid — IUPAC name, SMILES, InChIKey & properties

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

About (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 71596150) has the molecular formula C102H160N26O24 and a molecular weight of 2134.56 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name	(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID	71596150
Molecular Formula	C102H160N26O24
Molecular Weight	2134.56 g/mol
Exact Mass	2133.21
IUPAC Name	(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChI	InChI=1S/C102H160N26O24/c1-11-58(9)84(127-96(146)75(51-62-53-112-64-33-20-19-32-63(62)64)123-88(138)66(35-22-25-45-104)115-87(137)65(34-21-24-44-103)117-93(143)72(48-55(3)4)121-89(139)68(37-27-47-111-102(109)110)118-94(144)74(50-61-30-17-14-18-31-61)124-97(147)82(108)56(5)6)99(149)120-70(39-42-78(107)130)90(140)116-67(36-23-26-46-105)92(142)126-83(57(7)8)98(148)128-85(59(10)12-2)100(150)125-76(52-81(134)135)95(145)119-69(38-41-77(106)129)91(141)122-73(49-60-28-15-13-16-29-60)86(136)113-54-79(131)114-71(101(151)152)40-43-80(132)133/h13-20,28-33,53,55-59,65-76,82-85,112H,11-12,21-27,34-52,54,103-105,108H2,1-10H3,(H2,106,129)(H2,107,130)(H,113,136)(H,114,131)(H,115,137)(H,116,140)(H,117,143)(H,118,144)(H,119,145)(H,120,149)(H,121,139)(H,122,141)(H,123,138)(H,124,147)(H,125,150)(H,126,142)(H,127,146)(H,128,148)(H,132,133)(H,134,135)(H,151,152)(H4,109,110,111)/t58-,59-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-,84-,85-/m0/s1
InChIKey	NQKJWWURFWLBPX-JKYBVBEHSA-N
XLogP	-3.03
TPSA	845.45 Å²
H-Bond Donors	29
H-Bond Acceptors	26
Rotatable Bonds	74
Heavy Atoms	152
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.56
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	29
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'}

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid (CID 71596150) is (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is NQKJWWURFWLBPX-JKYBVBEHSA-N. The full InChI is InChI=1S/C102H160N26O24/c1-11-58(9)84(127-96(146)75(51-62-53-112-64-33-20-19-32-63(62)64)123-88(138)66(35-22-25-45-104)115-87(137)65(34-21-24-44-103)117-93(143)72(48-55(3)4)121-89(139)68(37-27-47-111-102(109)110)118-94(144)74(50-61-30-17-14-18-31-61)124-97(147)82(108)56(5)6)99(149)120-70(39-42-78(107)130)90(140)116-67(36-23-26-46-105)92(142)126-83(57(7)8)98(148)128-85(59(10)12-2)100(150)125-76(52-81(134)135)95(145)119-69(38-41-77(106)129)91(141)122-73(49-60-28-15-13-16-29-60)86(136)113-54-79(131)114-71(101(151)152)40-43-80(132)133/h13-20,28-33,53,55-59,65-76,82-85,112H,11-12,21-27,34-52,54,103-105,108H2,1-10H3,(H2,106,129)(H2,107,130)(H,113,136)(H,114,131)(H,115,137)(H,116,140)(H,117,143)(H,118,144)(H,119,145)(H,120,149)(H,121,139)(H,122,141)(H,123,138)(H,124,147)(H,125,150)(H,126,142)(H,127,146)(H,128,148)(H,132,133)(H,134,135)(H,151,152)(H4,109,110,111)/t58-,59-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-,84-,85-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid?

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 71596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).