(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C65H94N18O9 — CID 10214102

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10214102) has the molecular formula C65H94N18O9 and a molecular weight of 1271.58 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 10214102
• Molecular Formula: C65H94N18O9
• Molecular Weight: 1271.58 g/mol
• Exact Mass: 1270.75
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C65H94N18O9/c1-37(2)29-51(58(86)81-53(63(91)92)31-39-34-74-46-21-10-7-17-42(39)46)79-59(87)54(32-40-35-75-47-22-11-8-18-43(40)47)83(6)62(90)52(30-38(3)4)80-60(88)55(33-41-36-76-48-23-12-9-19-44(41)48)82(5)61(89)50(24-13-14-26-66)78-57(85)49(25-16-28-73-65(70)71)77-56(84)45(67)20-15-27-72-64(68)69/h7-12,17-19,21-23,34-38,45,49-55,74-76H,13-16,20,24-33,66-67H2,1-6H3,(H,77,84)(H,78,85)(H,79,87)(H,80,88)(H,81,86)(H,91,92)(H4,68,69,72)(H4,70,71,73)/t45-,49+,50-,51-,52-,53+,54+,55+/m0/s1
• InChIKey: COTJZXYHJJXKRI-QQZKQKOOSA-N
• XLogP: 1.98
• TPSA: 451.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10214102) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is COTJZXYHJJXKRI-QQZKQKOOSA-N. The full InChI is InChI=1S/C65H94N18O9/c1-37(2)29-51(58(86)81-53(63(91)92)31-39-34-74-46-21-10-7-17-42(39)46)79-59(87)54(32-40-35-75-47-22-11-8-18-43(40)47)83(6)62(90)52(30-38(3)4)80-60(88)55(33-41-36-76-48-23-12-9-19-44(41)48)82(5)61(89)50(24-13-14-26-66)78-57(85)49(25-16-28-73-65(70)71)77-56(84)45(67)20-15-27-72-64(68)69/h7-12,17-19,21-23,34-38,45,49-55,74-76H,13-16,20,24-33,66-67H2,1-6H3,(H,77,84)(H,78,85)(H,79,87)(H,80,88)(H,81,86)(H,91,92)(H4,68,69,72)(H4,70,71,73)/t45-,49+,50-,51-,52-,53+,54+,55+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1271.58 g/mol, XLogP of 1.98, 37 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10214102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).