(2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C57H70N12O7 — CID 5311280

About (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 5311280) has the molecular formula C57H70N12O7 and a molecular weight of 1035.26 g/mol. Its IUPAC name is (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• PubChem CID: 5311280
• Molecular Formula: C57H70N12O7
• Molecular Weight: 1035.26 g/mol
• Exact Mass: 1034.55
• IUPAC Name: (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C57H70N12O7/c1-33-40(39-19-6-8-21-43(39)63-33)31-48(68-56(75)49-30-36-17-13-16-35-24-25-41(60)57(76)69(49)50(35)36)55(74)65-45(23-10-12-27-59)52(71)67-47(29-37-32-62-42-20-7-5-18-38(37)42)54(73)66-46(28-34-14-3-2-4-15-34)53(72)64-44(51(61)70)22-9-11-26-58/h2-8,13-21,32,41,44-49,62-63H,9-12,22-31,58-60H2,1H3,(H2,61,70)(H,64,72)(H,65,74)(H,66,73)(H,67,71)(H,68,75)/t41-,44-,45+,46+,47-,48+,49-/m0/s1
• InChIKey: BXISKCFZKFDZBJ-RWKPYQOYSA-N
• XLogP: 2.38
• TPSA: 318.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.26
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The IUPAC name of (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 5311280) is (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

What is the SMILES notation for (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The canonical SMILES for (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The InChIKey is BXISKCFZKFDZBJ-RWKPYQOYSA-N. The full InChI is InChI=1S/C57H70N12O7/c1-33-40(39-19-6-8-21-43(39)63-33)31-48(68-56(75)49-30-36-17-13-16-35-24-25-41(60)57(76)69(49)50(35)36)55(74)65-45(23-10-12-27-59)52(71)67-47(29-37-32-62-42-20-7-5-18-38(37)42)54(73)66-46(28-34-14-3-2-4-15-34)53(72)64-44(51(61)70)22-9-11-26-58/h2-8,13-21,32,41,44-49,62-63H,9-12,22-31,58-60H2,1H3,(H2,61,70)(H,64,72)(H,65,74)(H,66,73)(H,67,71)(H,68,75)/t41-,44-,45+,46+,47-,48+,49-/m0/s1.

What are the key properties of (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

(2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 1035.26 g/mol, XLogP of 2.38, 25 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 5311280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).