N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide

C24H45N5O5 — CID 129102432

IUPACN-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
SMILESCCC(CC)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
InChIInChI=1S/C24H45N5O5/c1-6-18(7-2)22(32)26-14-10-8-9-13-20(31)29-21(16(3)4)23(33)28-19(17(5)30)12-11-15-27-24(25)34/h16,18-19,21H,6-15H2,1-5H3,(H,26,32)(H,28,33)(H,29,31)(H3,25,27,34)/t19-,21-/m0/s1
InChIKeyCGXXWLPHVNYYCI-FPOVZHCZSA-N
MW483.65 g/mol
LogP1.76
Rot. Bonds18

About N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide

N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide (PubChem CID 129102432) has the molecular formula C24H45N5O5 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
PubChem CID129102432
Molecular FormulaC24H45N5O5
Molecular Weight483.65 g/mol
Exact Mass483.34
IUPAC NameN-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
SMILESCCC(CC)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
InChIInChI=1S/C24H45N5O5/c1-6-18(7-2)22(32)26-14-10-8-9-13-20(31)29-21(16(3)4)23(33)28-19(17(5)30)12-11-15-27-24(25)34/h16,18-19,21H,6-15H2,1-5H3,(H,26,32)(H,28,33)(H,29,31)(H3,25,27,34)/t19-,21-/m0/s1
InChIKeyCGXXWLPHVNYYCI-FPOVZHCZSA-N
XLogP1.76
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide with MolForge

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Related Compounds

[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate
CID 129102073
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
CID 139457883
6-[2-(bromomethyl)prop-2-enoylamino]-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130267244
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 122597124
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 76625187
6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 153350043
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
CID 139458300
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide?
The IUPAC name of N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide (CID 129102432) is N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide is CCC(CC)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide?
The InChIKey is CGXXWLPHVNYYCI-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H45N5O5/c1-6-18(7-2)22(32)26-14-10-8-9-13-20(31)29-21(16(3)4)23(33)28-19(17(5)30)12-11-15-27-24(25)34/h16,18-19,21H,6-15H2,1-5H3,(H,26,32)(H,28,33)(H,29,31)(H3,25,27,34)/t19-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide?
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide has a molecular weight of 483.65 g/mol, XLogP of 1.76, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide is sourced from PubChem (CID 129102432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).