tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate

C27H38N6O5 — CID 86585452

IUPACtert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate
SMILESCC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C
InChIInChI=1S/C27H38N6O5/c1-17(2)13-22(31-23(35)15-29-21-12-8-10-18-9-6-7-11-20(18)21)25(36)30-19(16-34)14-24(32-33-26(28)37)38-27(3,4)5/h6-12,16-17,19,22,29H,13-15H2,1-5H3,(H,30,36)(H,31,35)(H3,28,33,37)/t19-,22-/m0/s1
InChIKeyPVFZWGBXIVWNKE-UGKGYDQZSA-N
MW526.64 g/mol
LogP2.65
Rot. Bonds12

About tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate

tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate (PubChem CID 86585452) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate.

Molecular Properties

Compound Nametert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate
PubChem CID86585452
Molecular FormulaC27H38N6O5
Molecular Weight526.64 g/mol
Exact Mass526.29
IUPAC Nametert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate
SMILESCC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C
InChIInChI=1S/C27H38N6O5/c1-17(2)13-22(31-23(35)15-29-21-12-8-10-18-9-6-7-11-20(18)21)25(36)30-19(16-34)14-24(32-33-26(28)37)38-27(3,4)5/h6-12,16-17,19,22,29H,13-15H2,1-5H3,(H,30,36)(H,31,35)(H3,28,33,37)/t19-,22-/m0/s1
InChIKeyPVFZWGBXIVWNKE-UGKGYDQZSA-N
XLogP2.65
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
CID 86583993
tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate
CID 86584000
tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine
CID 144805784
tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189
2-(naphthalen-1-ylamino)-N-(2-propan-2-yloxyphenyl)acetamide
CID 54809130
tert-butyl carbamate;4-methyl-N-naphthalen-1-ylsulfanylpentanamide
CID 156791374
3-[[2-(naphthalen-1-ylamino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54809027
tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
CID 10438377
2-(naphthalen-1-ylamino)-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6322259
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 134694219
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylpentanoate
CID 7324020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate?
The IUPAC name of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate (CID 86585452) is tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate.
What is the SMILES notation for tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate?
The canonical SMILES for tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate is CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate?
The InChIKey is PVFZWGBXIVWNKE-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H38N6O5/c1-17(2)13-22(31-23(35)15-29-21-12-8-10-18-9-6-7-11-20(18)21)25(36)30-19(16-34)14-24(32-33-26(28)37)38-27(3,4)5/h6-12,16-17,19,22,29H,13-15H2,1-5H3,(H,30,36)(H,31,35)(H3,28,33,37)/t19-,22-/m0/s1.
What are the key properties of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate?
tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate has a molecular weight of 526.64 g/mol, XLogP of 2.65, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate is sourced from PubChem (CID 86585452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).