(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide

C39H63N5O5 — CID 71458001

IUPAC(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N(C)CCN(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C39H63N5O5/c1-8-27(4)35(42-37(47)33(24-28-14-10-9-11-15-28)41-39(49)44(7)21-20-43(5)6)38(48)40-32(36(46)34(45)22-26(2)3)25-29-18-19-30-16-12-13-17-31(30)23-29/h12-13,16-19,23,26-28,32-36,45-46H,8-11,14-15,20-22,24-25H2,1-7H3,(H,40,48)(H,41,49)(H,42,47)/t27-,32-,33-,34-,35-,36+/m0/s1
InChIKeyKSTOBDMSDPHGEE-LREHCXSPSA-N
MW681.96 g/mol
LogP4.71
Rot. Bonds18

About (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide (PubChem CID 71458001) has the molecular formula C39H63N5O5 and a molecular weight of 681.96 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide
PubChem CID71458001
Molecular FormulaC39H63N5O5
Molecular Weight681.96 g/mol
Exact Mass681.48
IUPAC Name(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N(C)CCN(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C39H63N5O5/c1-8-27(4)35(42-37(47)33(24-28-14-10-9-11-15-28)41-39(49)44(7)21-20-43(5)6)38(48)40-32(36(46)34(45)22-26(2)3)25-29-18-19-30-16-12-13-17-31(30)23-29/h12-13,16-19,23,26-28,32-36,45-46H,8-11,14-15,20-22,24-25H2,1-7H3,(H,40,48)(H,41,49)(H,42,47)/t27-,32-,33-,34-,35-,36+/m0/s1
InChIKeyKSTOBDMSDPHGEE-LREHCXSPSA-N
XLogP4.71
TPSA134.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.96
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide with MolForge

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Related Compounds

Vipivotide tetraxetan
CID 122706786
(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
(E)-5-amino-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 10745674
(2R,3S)-2,N*1*-Dihydroxy-N*4*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-3-naphthalen-2-ylmethyl-succinamide
CID 44337599
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 44454730

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide (CID 71458001) is (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N(C)CCN(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
The InChIKey is KSTOBDMSDPHGEE-LREHCXSPSA-N. The full InChI is InChI=1S/C39H63N5O5/c1-8-27(4)35(42-37(47)33(24-28-14-10-9-11-15-28)41-39(49)44(7)21-20-43(5)6)38(48)40-32(36(46)34(45)22-26(2)3)25-29-18-19-30-16-12-13-17-31(30)23-29/h12-13,16-19,23,26-28,32-36,45-46H,8-11,14-15,20-22,24-25H2,1-7H3,(H,40,48)(H,41,49)(H,42,47)/t27-,32-,33-,34-,35-,36+/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide has a molecular weight of 681.96 g/mol, XLogP of 4.71, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-3-cyclohexyl-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]propanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 71458001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).