(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide

C28H40N6O7 — CID 54314413

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)C(O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C28H40N6O7/c1-17(2)24(29)27(40)33-20(7-6-15-31-28(30)41)26(39)32-19-11-9-18(10-12-19)25(38)21(35)8-4-3-5-16-34-22(36)13-14-23(34)37/h9-14,17,20-21,24,35H,3-8,15-16,29H2,1-2H3,(H,32,39)(H,33,40)(H3,30,31,41)/t20-,21?,24-/m0/s1
InChIKeySNDNGQVSICPWJY-ARGHZKTBSA-N
MW572.66 g/mol
LogP0.57
Rot. Bonds17

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide (PubChem CID 54314413) has the molecular formula C28H40N6O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide
PubChem CID54314413
Molecular FormulaC28H40N6O7
Molecular Weight572.66 g/mol
Exact Mass572.30
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)C(O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C28H40N6O7/c1-17(2)24(29)27(40)33-20(7-6-15-31-28(30)41)26(39)32-19-11-9-18(10-12-19)25(38)21(35)8-4-3-5-16-34-22(36)13-14-23(34)37/h9-14,17,20-21,24,35H,3-8,15-16,29H2,1-2H3,(H,32,39)(H,33,40)(H3,30,31,41)/t20-,21?,24-/m0/s1
InChIKeySNDNGQVSICPWJY-ARGHZKTBSA-N
XLogP0.57
TPSA214.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide (CID 54314413) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)C(O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide?
The InChIKey is SNDNGQVSICPWJY-ARGHZKTBSA-N. The full InChI is InChI=1S/C28H40N6O7/c1-17(2)24(29)27(40)33-20(7-6-15-31-28(30)41)26(39)32-19-11-9-18(10-12-19)25(38)21(35)8-4-3-5-16-34-22(36)13-14-23(34)37/h9-14,17,20-21,24,35H,3-8,15-16,29H2,1-2H3,(H,32,39)(H,33,40)(H3,30,31,41)/t20-,21?,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide has a molecular weight of 572.66 g/mol, XLogP of 0.57, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[7-(2,5-dioxopyrrol-1-yl)-2-hydroxyheptanoyl]phenyl]pentanamide is sourced from PubChem (CID 54314413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).