(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide

C34H52N4O4 — CID 57018104

IUPAC(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C=C(CC)C(=O)NCC(C)C)N(C(=O)[C@H](C)N)c1cccc2ccccc12
InChIInChI=1S/C34H52N4O4/c1-8-10-17-30(38(34(42)24(7)35)29-18-13-15-26-14-11-12-16-27(26)29)33(41)37-28(19-22(3)4)31(39)20-25(9-2)32(40)36-21-23(5)6/h11-16,18,20,22-24,28,30-31,39H,8-10,17,19,21,35H2,1-7H3,(H,36,40)(H,37,41)/t24-,28-,30-,31-/m0/s1
InChIKeyXSUVJMWYLLJQMO-UIMLXMIHSA-N
MW580.81 g/mol
LogP5.08
Rot. Bonds16

About (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide

(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide (PubChem CID 57018104) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide.

Molecular Properties

Compound Name(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide
PubChem CID57018104
Molecular FormulaC34H52N4O4
Molecular Weight580.81 g/mol
Exact Mass580.40
IUPAC Name(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C=C(CC)C(=O)NCC(C)C)N(C(=O)[C@H](C)N)c1cccc2ccccc12
InChIInChI=1S/C34H52N4O4/c1-8-10-17-30(38(34(42)24(7)35)29-18-13-15-26-14-11-12-16-27(26)29)33(41)37-28(19-22(3)4)31(39)20-25(9-2)32(40)36-21-23(5)6/h11-16,18,20,22-24,28,30-31,39H,8-10,17,19,21,35H2,1-7H3,(H,36,40)(H,37,41)/t24-,28-,30-,31-/m0/s1
InChIKeyXSUVJMWYLLJQMO-UIMLXMIHSA-N
XLogP5.08
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide?
The IUPAC name of (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide (CID 57018104) is (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide.
What is the SMILES notation for (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide?
The canonical SMILES for (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide is CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C=C(CC)C(=O)NCC(C)C)N(C(=O)[C@H](C)N)c1cccc2ccccc12.
What is the InChIKey of (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide?
The InChIKey is XSUVJMWYLLJQMO-UIMLXMIHSA-N. The full InChI is InChI=1S/C34H52N4O4/c1-8-10-17-30(38(34(42)24(7)35)29-18-13-15-26-14-11-12-16-27(26)29)33(41)37-28(19-22(3)4)31(39)20-25(9-2)32(40)36-21-23(5)6/h11-16,18,20,22-24,28,30-31,39H,8-10,17,19,21,35H2,1-7H3,(H,36,40)(H,37,41)/t24-,28-,30-,31-/m0/s1.
What are the key properties of (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide?
(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide has a molecular weight of 580.81 g/mol, XLogP of 5.08, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)oct-2-enamide is sourced from PubChem (CID 57018104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).