(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C40H69N13O10 — CID 89443200

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C40H69N13O10/c1-22(2)20-28(37(61)48-25(6)34(58)52-29(38(62)63)21-23(3)4)51-33(57)24(5)47-35(59)27(13-11-18-46-40(43)44)50-36(60)26(12-10-17-45-39(41)42)49-30(54)14-8-7-9-19-53-31(55)15-16-32(53)56/h15-16,22-29H,7-14,17-21H2,1-6H3,(H,47,59)(H,48,61)(H,49,54)(H,50,60)(H,51,57)(H,52,58)(H,62,63)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyGCEAOSXIQOBVAC-AQRCPPRCSA-N
MW892.07 g/mol
LogP-2.30
Rot. Bonds30

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 89443200) has the molecular formula C40H69N13O10 and a molecular weight of 892.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID89443200
Molecular FormulaC40H69N13O10
Molecular Weight892.07 g/mol
Exact Mass891.53
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C40H69N13O10/c1-22(2)20-28(37(61)48-25(6)34(58)52-29(38(62)63)21-23(3)4)51-33(57)24(5)47-35(59)27(13-11-18-46-40(43)44)50-36(60)26(12-10-17-45-39(41)42)49-30(54)14-8-7-9-19-53-31(55)15-16-32(53)56/h15-16,22-29H,7-14,17-21H2,1-6H3,(H,47,59)(H,48,61)(H,49,54)(H,50,60)(H,51,57)(H,52,58)(H,62,63)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyGCEAOSXIQOBVAC-AQRCPPRCSA-N
XLogP-2.30
TPSA378.08 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.07
LogP ≤ 5-2.30
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 89443200) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is GCEAOSXIQOBVAC-AQRCPPRCSA-N. The full InChI is InChI=1S/C40H69N13O10/c1-22(2)20-28(37(61)48-25(6)34(58)52-29(38(62)63)21-23(3)4)51-33(57)24(5)47-35(59)27(13-11-18-46-40(43)44)50-36(60)26(12-10-17-45-39(41)42)49-30(54)14-8-7-9-19-53-31(55)15-16-32(53)56/h15-16,22-29H,7-14,17-21H2,1-6H3,(H,47,59)(H,48,61)(H,49,54)(H,50,60)(H,51,57)(H,52,58)(H,62,63)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 892.07 g/mol, XLogP of -2.30, 30 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 89443200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).