(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide

C121H195N31O22 — CID 90667569

About (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide (PubChem CID 90667569) has the molecular formula C121H195N31O22 and a molecular weight of 2436.09 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 90667569
• Molecular Formula: C121H195N31O22
• Molecular Weight: 2436.09 g/mol
• Exact Mass: 2434.51
• IUPAC Name: (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](N)C(=O)NC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C121H195N31O22/c1-66(2)47-78(123)101(154)132-59-91(144-105(158)82(127)51-70(9)10)114(167)140-87(55-74-33-21-17-22-34-74)109(162)136-64-96(149-111(164)89(57-76-37-25-19-26-38-76)142-116(169)93(146-107(160)84(129)53-72(13)14)61-134-103(156)80(125)49-68(5)6)120(173)151-45-31-42-98(151)118(171)138-63-95(113(166)139-86(100(131)153)41-29-30-44-122)148-119(172)99-43-32-46-152(99)121(174)97(150-112(165)90(58-77-39-27-20-28-40-77)143-117(170)94(147-108(161)85(130)54-73(15)16)62-135-104(157)81(126)50-69(7)8)65-137-110(163)88(56-75-35-23-18-24-36-75)141-115(168)92(145-106(159)83(128)52-71(11)12)60-133-102(155)79(124)48-67(3)4/h17-28,33-40,66-73,78-99H,29-32,41-65,122-130H2,1-16H3,(H2,131,153)(H,132,154)(H,133,155)(H,134,156)(H,135,157)(H,136,162)(H,137,163)(H,138,171)(H,139,166)(H,140,167)(H,141,168)(H,142,169)(H,143,170)(H,144,158)(H,145,159)(H,146,160)(H,147,161)(H,148,172)(H,149,164)(H,150,165)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1
• InChIKey: NOXWYXKWIGEATP-ZRQRLYAKSA-N
• XLogP: -4.83
• TPSA: 870.79 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 76
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.09
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide (CID 90667569) is (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)NC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide?

The InChIKey is NOXWYXKWIGEATP-ZRQRLYAKSA-N. The full InChI is InChI=1S/C121H195N31O22/c1-66(2)47-78(123)101(154)132-59-91(144-105(158)82(127)51-70(9)10)114(167)140-87(55-74-33-21-17-22-34-74)109(162)136-64-96(149-111(164)89(57-76-37-25-19-26-38-76)142-116(169)93(146-107(160)84(129)53-72(13)14)61-134-103(156)80(125)49-68(5)6)120(173)151-45-31-42-98(151)118(171)138-63-95(113(166)139-86(100(131)153)41-29-30-44-122)148-119(172)99-43-32-46-152(99)121(174)97(150-112(165)90(58-77-39-27-20-28-40-77)143-117(170)94(147-108(161)85(130)54-73(15)16)62-135-104(157)81(126)50-69(7)8)65-137-110(163)88(56-75-35-23-18-24-36-75)141-115(168)92(145-106(159)83(128)52-71(11)12)60-133-102(155)79(124)48-67(3)4/h17-28,33-40,66-73,78-99H,29-32,41-65,122-130H2,1-16H3,(H2,131,153)(H,132,154)(H,133,155)(H,134,156)(H,135,157)(H,136,162)(H,137,163)(H,138,171)(H,139,166)(H,140,167)(H,141,168)(H,142,169)(H,143,170)(H,144,158)(H,145,159)(H,146,160)(H,147,161)(H,148,172)(H,149,164)(H,150,165)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 2436.09 g/mol, XLogP of -4.83, 76 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N-[(2S)-2-[[(2S)-1-[(2S)-2,3-bis[[(2S)-2-[[(2S)-2,3-bis[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90667569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).