benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate

C34H46N4O7 — CID 10077641

IUPACbenzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/m0/s1
InChIKeyNTDMZLMRXGXCAE-KEKPXRHTSA-N
MW622.76 g/mol
LogP4.30
Rot. Bonds13

About benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate

benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 10077641) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID10077641
Molecular FormulaC34H46N4O7
Molecular Weight622.76 g/mol
Exact Mass622.34
IUPAC Namebenzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/m0/s1
InChIKeyNTDMZLMRXGXCAE-KEKPXRHTSA-N
XLogP4.30
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

MG-132
CID 462382
Mdl-28170
CID 72430
Calpeptin
CID 73364
Mdl 201053
CID 122019
Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
CID 155664
Dibenzyl (carbonylbis(2,1-hydrazinediyl((2S)-4-methyl-1-oxo-1,2-pentanediyl)))biscarbamate
CID 5288634
AK 295
CID 183798
MG-115
CID 9868928
MG-262
CID 490002
2-Benzyloxycarbonylamino-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44322318
Tl-3-093
CID 444425
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 10077641) is benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is NTDMZLMRXGXCAE-KEKPXRHTSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/m0/s1.
What are the key properties of benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate?
benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[(2S)-4-methyl-1-[4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopiperidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10077641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).