(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide

C35H56N4O5 — CID 56994508

IUPAC(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCCO)C(=O)NCC(C)C)N(C(=O)[C@H](C)N)c1cccc2ccccc12
InChIInChI=1S/C35H56N4O5/c1-7-8-17-31(39(35(44)25(6)36)30-18-11-14-26-13-9-10-16-28(26)30)34(43)38-29(20-23(2)3)32(41)21-27(15-12-19-40)33(42)37-22-24(4)5/h9-11,13-14,16,18,23-25,27,29,31-32,40-41H,7-8,12,15,17,19-22,36H2,1-6H3,(H,37,42)(H,38,43)/t25-,27?,29-,31-,32-/m0/s1
InChIKeyNNNSKSFZSSLVIO-NQVLERIHSA-N
MW612.86 g/mol
LogP4.52
Rot. Bonds19

About (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide

(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide (PubChem CID 56994508) has the molecular formula C35H56N4O5 and a molecular weight of 612.86 g/mol. Its IUPAC name is (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide.

Molecular Properties

Compound Name(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide
PubChem CID56994508
Molecular FormulaC35H56N4O5
Molecular Weight612.86 g/mol
Exact Mass612.43
IUPAC Name(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCCO)C(=O)NCC(C)C)N(C(=O)[C@H](C)N)c1cccc2ccccc12
InChIInChI=1S/C35H56N4O5/c1-7-8-17-31(39(35(44)25(6)36)30-18-11-14-26-13-9-10-16-28(26)30)34(43)38-29(20-23(2)3)32(41)21-27(15-12-19-40)33(42)37-22-24(4)5/h9-11,13-14,16,18,23-25,27,29,31-32,40-41H,7-8,12,15,17,19-22,36H2,1-6H3,(H,37,42)(H,38,43)/t25-,27?,29-,31-,32-/m0/s1
InChIKeyNNNSKSFZSSLVIO-NQVLERIHSA-N
XLogP4.52
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.86
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide with MolForge

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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]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
The IUPAC name of (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide (CID 56994508) is (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide.
What is the SMILES notation for (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
The canonical SMILES for (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide is CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCCO)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]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
The InChIKey is NNNSKSFZSSLVIO-NQVLERIHSA-N. The full InChI is InChI=1S/C35H56N4O5/c1-7-8-17-31(39(35(44)25(6)36)30-18-11-14-26-13-9-10-16-28(26)30)34(43)38-29(20-23(2)3)32(41)21-27(15-12-19-40)33(42)37-22-24(4)5/h9-11,13-14,16,18,23-25,27,29,31-32,40-41H,7-8,12,15,17,19-22,36H2,1-6H3,(H,37,42)(H,38,43)/t25-,27?,29-,31-,32-/m0/s1.
What are the key properties of (4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide?
(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]-naphthalen-1-ylamino]hexanoyl]amino]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide has a molecular weight of 612.86 g/mol, XLogP of 4.52, 19 rotatable bonds, 5 hydrogen bond donors, and 6 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]-4-hydroxy-2-(3-hydroxypropyl)-7-methyl-N-(2-methylpropyl)octanamide is sourced from PubChem (CID 56994508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).