(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

C41H67N11O7 — CID 5311319

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
SMILESCN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2cc[nH]c12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C41H67N11O7/c1-24(2)22-30(39(58)59)50-37(56)33(41(3,4)5)51-35(54)29(23-26-13-9-12-25-17-20-46-32(25)26)49-36(55)31-16-11-21-52(31)38(57)28(14-7-8-18-42)48-34(53)27(45-6)15-10-19-47-40(43)44/h9,12-13,17,20,24,27-31,33,45-46H,7-8,10-11,14-16,18-19,21-23,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,47)/t27-,28-,29-,30-,31-,33+/m0/s1
InChIKeyATSPSFUHQKFBTB-DOUURKCASA-N
MW826.06 g/mol
LogP0.59
Rot. Bonds23

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 5311319) has the molecular formula C41H67N11O7 and a molecular weight of 826.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID5311319
Molecular FormulaC41H67N11O7
Molecular Weight826.06 g/mol
Exact Mass825.52
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
SMILESCN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2cc[nH]c12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C41H67N11O7/c1-24(2)22-30(39(58)59)50-37(56)33(41(3,4)5)51-35(54)29(23-26-13-9-12-25-17-20-46-32(25)26)49-36(55)31-16-11-21-52(31)38(57)28(14-7-8-18-42)48-34(53)27(45-6)15-10-19-47-40(43)44/h9,12-13,17,20,24,27-31,33,45-46H,7-8,10-11,14-16,18-19,21-23,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,47)/t27-,28-,29-,30-,31-,33+/m0/s1
InChIKeyATSPSFUHQKFBTB-DOUURKCASA-N
XLogP0.59
TPSA292.25 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 50.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (CID 5311319) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2cc[nH]c12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ATSPSFUHQKFBTB-DOUURKCASA-N. The full InChI is InChI=1S/C41H67N11O7/c1-24(2)22-30(39(58)59)50-37(56)33(41(3,4)5)51-35(54)29(23-26-13-9-12-25-17-20-46-32(25)26)49-36(55)31-16-11-21-52(31)38(57)28(14-7-8-18-42)48-34(53)27(45-6)15-10-19-47-40(43)44/h9,12-13,17,20,24,27-31,33,45-46H,7-8,10-11,14-16,18-19,21-23,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,47)/t27-,28-,29-,30-,31-,33+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 826.06 g/mol, XLogP of 0.59, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 5311319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).