(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide

C29H42N2O3 — CID 10344489

IUPAC(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide
SMILESC=CC[C@H](N)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C29H42N2O3/c1-4-8-25(30)29(34)31-26(28(33)27(32)17-19(2)3)18-20-13-15-22(16-14-20)24-12-7-10-21-9-5-6-11-23(21)24/h4-7,9-12,19-20,22,25-28,32-33H,1,8,13-18,30H2,2-3H3,(H,31,34)/t20?,22?,25-,26-,27-,28+/m0/s1
InChIKeyYKBGUNDSPBVSLY-ZEZWQLSVSA-N
MW466.67 g/mol
LogP4.66
Rot. Bonds11

About (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide

(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide (PubChem CID 10344489) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide
PubChem CID10344489
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide
SMILESC=CC[C@H](N)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C29H42N2O3/c1-4-8-25(30)29(34)31-26(28(33)27(32)17-19(2)3)18-20-13-15-22(16-14-20)24-12-7-10-21-9-5-6-11-23(21)24/h4-7,9-12,19-20,22,25-28,32-33H,1,8,13-18,30H2,2-3H3,(H,31,34)/t20?,22?,25-,26-,27-,28+/m0/s1
InChIKeyYKBGUNDSPBVSLY-ZEZWQLSVSA-N
XLogP4.66
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
CID 10408091
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
CID 67840502
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
CID 10458991
(2S)-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-[4-(3-methylbutyl)cyclohexyl]heptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 11765347
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
(2R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-6-phenylhexanamide
CID 18655448
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide (CID 10344489) is (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide is C=CC[C@H](N)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide?
The InChIKey is YKBGUNDSPBVSLY-ZEZWQLSVSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-4-8-25(30)29(34)31-26(28(33)27(32)17-19(2)3)18-20-13-15-22(16-14-20)24-12-7-10-21-9-5-6-11-23(21)24/h4-7,9-12,19-20,22,25-28,32-33H,1,8,13-18,30H2,2-3H3,(H,31,34)/t20?,22?,25-,26-,27-,28+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide?
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide has a molecular weight of 466.67 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide is sourced from PubChem (CID 10344489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).