N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide

C39H61N5O5 — CID 10101068

IUPACN-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C39H61N5O5/c1-6-27(4)35(42-37(47)33(24-28-12-8-7-9-13-28)41-39(49)44-20-18-43(5)19-21-44)38(48)40-32(36(46)34(45)22-26(2)3)25-29-16-17-30-14-10-11-15-31(30)23-29/h10-11,14-17,23,26-28,32-36,45-46H,6-9,12-13,18-22,24-25H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)/t27?,32-,33-,34-,35-,36+/m0/s1
InChIKeyWHESDQYRTIPYOT-BTMBRXEJSA-N
MW679.95 g/mol
LogP4.46
Rot. Bonds15

About N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 10101068) has the molecular formula C39H61N5O5 and a molecular weight of 679.95 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID10101068
Molecular FormulaC39H61N5O5
Molecular Weight679.95 g/mol
Exact Mass679.47
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C39H61N5O5/c1-6-27(4)35(42-37(47)33(24-28-12-8-7-9-13-28)41-39(49)44-20-18-43(5)19-21-44)38(48)40-32(36(46)34(45)22-26(2)3)25-29-16-17-30-14-10-11-15-31(30)23-29/h10-11,14-17,23,26-28,32-36,45-46H,6-9,12-13,18-22,24-25H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)/t27?,32-,33-,34-,35-,36+/m0/s1
InChIKeyWHESDQYRTIPYOT-BTMBRXEJSA-N
XLogP4.46
TPSA134.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.95
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S,2R,3R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide
CID 471935
Hydroxyethylamine-based inhibitor 2
CID 6539259
4-[2-(2-Acetylamino-3-naphtalen-1-YL-propionylamino)-4-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-YL-ethylcarbamoyl)-propyl]-amide
CID 447618
{1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-3-methyl-butylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid ethyl ester
CID 14212952
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide
CID 45485330
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 9844054
N-[(2R)-1-[[(2R)-1-hydroxy-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 10118326
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 44454730
Hydroxylethylamine scaffold 61
CID 6539327
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 9809765
N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 9939613

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide (CID 10101068) is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide is CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is WHESDQYRTIPYOT-BTMBRXEJSA-N. The full InChI is InChI=1S/C39H61N5O5/c1-6-27(4)35(42-37(47)33(24-28-12-8-7-9-13-28)41-39(49)44-20-18-43(5)19-21-44)38(48)40-32(36(46)34(45)22-26(2)3)25-29-16-17-30-14-10-11-15-31(30)23-29/h10-11,14-17,23,26-28,32-36,45-46H,6-9,12-13,18-22,24-25H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)/t27?,32-,33-,34-,35-,36+/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 679.95 g/mol, XLogP of 4.46, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10101068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).