(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide

C17H34N6O4 — CID 155400419

IUPAC(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
SMILESCNC[C@H](NC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
InChIInChI=1S/C17H34N6O4/c1-10(2)14(23-15(25)13(20-5)9-19-4)16(26)22-12(11(3)24)7-6-8-21-17(18)27/h10,12-14,19-20H,6-9H2,1-5H3,(H,22,26)(H,23,25)(H3,18,21,27)/t12-,13-,14-/m0/s1
InChIKeyVPBLPOOSTRVJFE-IHRRRGAJSA-N
MW386.50 g/mol
LogP-1.54
Rot. Bonds13

About (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide (PubChem CID 155400419) has the molecular formula C17H34N6O4 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
PubChem CID155400419
Molecular FormulaC17H34N6O4
Molecular Weight386.50 g/mol
Exact Mass386.26
IUPAC Name(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
SMILESCNC[C@H](NC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
InChIInChI=1S/C17H34N6O4/c1-10(2)14(23-15(25)13(20-5)9-19-4)16(26)22-12(11(3)24)7-6-8-21-17(18)27/h10,12-14,19-20H,6-9H2,1-5H3,(H,22,26)(H,23,25)(H3,18,21,27)/t12-,13-,14-/m0/s1
InChIKeyVPBLPOOSTRVJFE-IHRRRGAJSA-N
XLogP-1.54
TPSA154.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 176533097
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
CID 171843661
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-[[(2S)-2-(methylsulfanylamino)-3-(propan-2-ylamino)propanoyl]amino]butanamide
CID 155453295
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide (CID 155400419) is (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide is CNC[C@H](NC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide?
The InChIKey is VPBLPOOSTRVJFE-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H34N6O4/c1-10(2)14(23-15(25)13(20-5)9-19-4)16(26)22-12(11(3)24)7-6-8-21-17(18)27/h10,12-14,19-20H,6-9H2,1-5H3,(H,22,26)(H,23,25)(H3,18,21,27)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide has a molecular weight of 386.50 g/mol, XLogP of -1.54, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide is sourced from PubChem (CID 155400419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).