[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate (PubChem CID 159793439) has the molecular formula C37H58N6O7 and a molecular weight of 698.91 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate
PubChem CID	159793439
Molecular Formula	C37H58N6O7
Molecular Weight	698.91 g/mol
Exact Mass	698.44
IUPAC Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate
SMILES	CC(CCCCCN1C(=O)C=CC1=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCC(C)(C)C)cc1)C(C)C
InChI	InChI=1S/C37H58N6O7/c1-25(2)33(41-26(3)11-8-7-9-22-43-31(45)17-18-32(43)46)30(44)23-28(12-10-20-39-35(38)48)34(47)42-29-15-13-27(14-16-29)24-50-36(49)40-21-19-37(4,5)6/h13-18,25-26,28,33,41H,7-12,19-24H2,1-6H3,(H,40,49)(H,42,47)(H3,38,39,48)/t26?,28?,33-/m0/s1
InChIKey	NTGDLSGQOQSAOT-WZYSDHSTSA-N
XLogP	4.80
TPSA	189.03 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	22
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate (CID 159793439) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate is CC(CCCCCN1C(=O)C=CC1=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCC(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?

The InChIKey is NTGDLSGQOQSAOT-WZYSDHSTSA-N. The full InChI is InChI=1S/C37H58N6O7/c1-25(2)33(41-26(3)11-8-7-9-22-43-31(45)17-18-32(43)46)30(44)23-28(12-10-20-39-35(38)48)34(47)42-29-15-13-27(14-16-29)24-50-36(49)40-21-19-37(4,5)6/h13-18,25-26,28,33,41H,7-12,19-24H2,1-6H3,(H,40,49)(H,42,47)(H3,38,39,48)/t26?,28?,33-/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate has a molecular weight of 698.91 g/mol, XLogP of 4.80, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 159793439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).