(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

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

About (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 155512122) has the molecular formula C96H139ClN24O19 and a molecular weight of 1968.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID	155512122
Molecular Formula	C96H139ClN24O19
Molecular Weight	1968.77 g/mol
Exact Mass	1967.03
IUPAC Name	(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChI	InChI=1S/C96H139ClN24O19/c1-4-5-28-67(111-82(127)64(29-11-13-39-98)108-81(126)65(32-17-42-105-95(100)101)109-84(129)70(47-55(2)3)113-83(128)66(33-18-43-106-96(102)103)110-86(131)73(115-80(125)63-31-16-41-104-63)50-59-53-107-69-51-60(97)37-38-62(59)69)91(136)119-44-19-34-76(119)90(135)117-74(52-79(123)124)88(133)118-75(54-122)89(134)114-71(48-56-22-7-6-8-23-56)85(130)116-72(49-58-26-15-25-57-24-9-10-27-61(57)58)87(132)112-68(30-12-14-40-99)92(137)120-45-20-35-77(120)93(138)121-46-21-36-78(121)94(139)140/h6-10,15,22-27,37-38,51,53,55,63-68,70-78,104,107,122H,4-5,11-14,16-21,28-36,39-50,52,54,98-99H2,1-3H3,(H,108,126)(H,109,129)(H,110,131)(H,111,127)(H,112,132)(H,113,128)(H,114,134)(H,115,125)(H,116,130)(H,117,135)(H,118,133)(H,123,124)(H,139,140)(H4,100,101,105)(H4,102,103,106)/t63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKey	FXBDBBCMQFXEHF-ISJLYLTJSA-N
XLogP	-0.37
TPSA	679.52 Å²
H-Bond Donors	24
H-Bond Acceptors	22
Rotatable Bonds	56
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.77
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	22

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)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 155512122) is (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FXBDBBCMQFXEHF-ISJLYLTJSA-N. The full InChI is InChI=1S/C96H139ClN24O19/c1-4-5-28-67(111-82(127)64(29-11-13-39-98)108-81(126)65(32-17-42-105-95(100)101)109-84(129)70(47-55(2)3)113-83(128)66(33-18-43-106-96(102)103)110-86(131)73(115-80(125)63-31-16-41-104-63)50-59-53-107-69-51-60(97)37-38-62(59)69)91(136)119-44-19-34-76(119)90(135)117-74(52-79(123)124)88(133)118-75(54-122)89(134)114-71(48-56-22-7-6-8-23-56)85(130)116-72(49-58-26-15-25-57-24-9-10-27-61(57)58)87(132)112-68(30-12-14-40-99)92(137)120-45-20-35-77(120)93(138)121-46-21-36-78(121)94(139)140/h6-10,15,22-27,37-38,51,53,55,63-68,70-78,104,107,122H,4-5,11-14,16-21,28-36,39-50,52,54,98-99H2,1-3H3,(H,108,126)(H,109,129)(H,110,131)(H,111,127)(H,112,132)(H,113,128)(H,114,134)(H,115,125)(H,116,130)(H,117,135)(H,118,133)(H,123,124)(H,139,140)(H4,100,101,105)(H4,102,103,106)/t63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155512122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).