ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C33H55N3O7 — CID 14212954

IUPACethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C33H55N3O7/c1-7-43-33(41)36-28(20-24-13-15-25(42-6)16-14-24)32(40)35-27(17-21(2)3)31(39)34-26(19-23-11-9-8-10-12-23)30(38)29(37)18-22(4)5/h13-16,21-23,26-30,37-38H,7-12,17-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27-,28-,29-,30+/m0/s1
InChIKeyWFUFILWJHBEQLW-VFFRCKCKSA-N
MW605.82 g/mol
LogP4.11
Rot. Bonds17

About ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 14212954) has the molecular formula C33H55N3O7 and a molecular weight of 605.82 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID14212954
Molecular FormulaC33H55N3O7
Molecular Weight605.82 g/mol
Exact Mass605.40
IUPAC Nameethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C33H55N3O7/c1-7-43-33(41)36-28(20-24-13-15-25(42-6)16-14-24)32(40)35-27(17-21(2)3)31(39)34-26(19-23-11-9-8-10-12-23)30(38)29(37)18-22(4)5/h13-16,21-23,26-30,37-38H,7-12,17-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27-,28-,29-,30+/m0/s1
InChIKeyWFUFILWJHBEQLW-VFFRCKCKSA-N
XLogP4.11
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.82
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 14212954) is ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is WFUFILWJHBEQLW-VFFRCKCKSA-N. The full InChI is InChI=1S/C33H55N3O7/c1-7-43-33(41)36-28(20-24-13-15-25(42-6)16-14-24)32(40)35-27(17-21(2)3)31(39)34-26(19-23-11-9-8-10-12-23)30(38)29(37)18-22(4)5/h13-16,21-23,26-30,37-38H,7-12,17-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27-,28-,29-,30+/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 605.82 g/mol, XLogP of 4.11, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 14212954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).