(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide

C18H29N5O4 — CID 70143672

IUPAC(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(O)c1ccc(N)cc1
InChIInChI=1S/C18H29N5O4/c1-10(2)14(20)17(26)23-13(4-3-9-22-18(21)27)16(25)15(24)11-5-7-12(19)8-6-11/h5-8,10,13-15,24H,3-4,9,19-20H2,1-2H3,(H,23,26)(H3,21,22,27)/t13-,14-,15?/m0/s1
InChIKeyIIFQHXBDNBTFIS-ZYOSVBKOSA-N
MW379.46 g/mol
LogP-0.21
Rot. Bonds10

About (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide

(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide (PubChem CID 70143672) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide
PubChem CID70143672
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(O)c1ccc(N)cc1
InChIInChI=1S/C18H29N5O4/c1-10(2)14(20)17(26)23-13(4-3-9-22-18(21)27)16(25)15(24)11-5-7-12(19)8-6-11/h5-8,10,13-15,24H,3-4,9,19-20H2,1-2H3,(H,23,26)(H3,21,22,27)/t13-,14-,15?/m0/s1
InChIKeyIIFQHXBDNBTFIS-ZYOSVBKOSA-N
XLogP-0.21
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-3-methylbutanamide
CID 176948747
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate
CID 170745517
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
CID 167525362
3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 129195686
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide (CID 70143672) is (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(O)c1ccc(N)cc1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide?
The InChIKey is IIFQHXBDNBTFIS-ZYOSVBKOSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-10(2)14(20)17(26)23-13(4-3-9-22-18(21)27)16(25)15(24)11-5-7-12(19)8-6-11/h5-8,10,13-15,24H,3-4,9,19-20H2,1-2H3,(H,23,26)(H3,21,22,27)/t13-,14-,15?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide has a molecular weight of 379.46 g/mol, XLogP of -0.21, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide is sourced from PubChem (CID 70143672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).