(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

C43H76N14O8 — CID 155561376

IUPAC(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIInChI=1S/C43H76N14O8/c1-10-24(6)33(36(44)59)54-38(61)30-16-14-18-57(30)42(65)29(19-27-20-48-22-50-27)52-40(63)34(25(7)11-2)56-41(64)35(26(8)12-3)55-39(62)32(23(4)5)53-37(60)28(51-31(58)21-47-9)15-13-17-49-43(45)46/h20,22-26,28-30,32-35,47H,10-19,21H2,1-9H3,(H2,44,59)(H,48,50)(H,51,58)(H,52,63)(H,53,60)(H,54,61)(H,55,62)(H,56,64)(H4,45,46,49)/t24-,25-,26-,28-,29-,30-,32-,33-,34-,35-/m0/s1
InChIKeyRGPJJWDHHVVIEM-MMYICMJWSA-N
MW917.17 g/mol
LogP-1.60
Rot. Bonds28

About (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 155561376) has the molecular formula C43H76N14O8 and a molecular weight of 917.17 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID155561376
Molecular FormulaC43H76N14O8
Molecular Weight917.17 g/mol
Exact Mass916.60
IUPAC Name(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIInChI=1S/C43H76N14O8/c1-10-24(6)33(36(44)59)54-38(61)30-16-14-18-57(30)42(65)29(19-27-20-48-22-50-27)52-40(63)34(25(7)11-2)56-41(64)35(26(8)12-3)55-39(62)32(23(4)5)53-37(60)28(51-31(58)21-47-9)15-13-17-49-43(45)46/h20,22-26,28-30,32-35,47H,10-19,21H2,1-9H3,(H2,44,59)(H,48,50)(H,51,58)(H,52,63)(H,53,60)(H,54,61)(H,55,62)(H,56,64)(H4,45,46,49)/t24-,25-,26-,28-,29-,30-,32-,33-,34-,35-/m0/s1
InChIKeyRGPJJWDHHVVIEM-MMYICMJWSA-N
XLogP-1.60
TPSA343.11 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 155561376) is (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RGPJJWDHHVVIEM-MMYICMJWSA-N. The full InChI is InChI=1S/C43H76N14O8/c1-10-24(6)33(36(44)59)54-38(61)30-16-14-18-57(30)42(65)29(19-27-20-48-22-50-27)52-40(63)34(25(7)11-2)56-41(64)35(26(8)12-3)55-39(62)32(23(4)5)53-37(60)28(51-31(58)21-47-9)15-13-17-49-43(45)46/h20,22-26,28-30,32-35,47H,10-19,21H2,1-9H3,(H2,44,59)(H,48,50)(H,51,58)(H,52,63)(H,53,60)(H,54,61)(H,55,62)(H,56,64)(H4,45,46,49)/t24-,25-,26-,28-,29-,30-,32-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 917.17 g/mol, XLogP of -1.60, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155561376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).