methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C25H35N5O9 — CID 58771417

IUPACmethyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CCCN1C(=O)C=CC1=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H35N5O9/c1-38-24(36)26-14-4-3-9-18(28-25(37)39-2)23(35)27-17(7-5-15-29-19(31)10-11-20(29)32)8-6-16-30-21(33)12-13-22(30)34/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,26,36)(H,27,35)(H,28,37)
InChIKeyNFGPBXBJCXJPAG-UHFFFAOYSA-N
MW549.58 g/mol
LogP0.13
Rot. Bonds16

About methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58771417) has the molecular formula C25H35N5O9 and a molecular weight of 549.58 g/mol. Its IUPAC name is methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58771417
Molecular FormulaC25H35N5O9
Molecular Weight549.58 g/mol
Exact Mass549.24
IUPAC Namemethyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CCCN1C(=O)C=CC1=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H35N5O9/c1-38-24(36)26-14-4-3-9-18(28-25(37)39-2)23(35)27-17(7-5-15-29-19(31)10-11-20(29)32)8-6-16-30-21(33)12-13-22(30)34/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,26,36)(H,27,35)(H,28,37)
InChIKeyNFGPBXBJCXJPAG-UHFFFAOYSA-N
XLogP0.13
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58771417) is methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CCCN1C(=O)C=CC1=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is NFGPBXBJCXJPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O9/c1-38-24(36)26-14-4-3-9-18(28-25(37)39-2)23(35)27-17(7-5-15-29-19(31)10-11-20(29)32)8-6-16-30-21(33)12-13-22(30)34/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,26,36)(H,27,35)(H,28,37).
What are the key properties of methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 549.58 g/mol, XLogP of 0.13, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58771417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).