methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C33H50N6O6 — CID 142442778

IUPACmethyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C33H50N6O6/c1-6-21(4)28(32(43)36-25(13-9-10-16-34)30(41)37-26(29(35)40)17-20(2)3)39-31(42)27(38-33(44)45-5)19-22-14-15-23-11-7-8-12-24(23)18-22/h7-8,11-12,14-15,18,20-21,25-28H,6,9-10,13,16-17,19,34H2,1-5H3,(H2,35,40)(H,36,43)(H,37,41)(H,38,44)(H,39,42)/t21-,25-,26-,27-,28-/m0/s1
InChIKeyAXBCVODAPPHHTH-OZDPOCAXSA-N
MW626.80 g/mol
LogP2.27
Rot. Bonds18

About methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 142442778) has the molecular formula C33H50N6O6 and a molecular weight of 626.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID142442778
Molecular FormulaC33H50N6O6
Molecular Weight626.80 g/mol
Exact Mass626.38
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C33H50N6O6/c1-6-21(4)28(32(43)36-25(13-9-10-16-34)30(41)37-26(29(35)40)17-20(2)3)39-31(42)27(38-33(44)45-5)19-22-14-15-23-11-7-8-12-24(23)18-22/h7-8,11-12,14-15,18,20-21,25-28H,6,9-10,13,16-17,19,34H2,1-5H3,(H2,35,40)(H,36,43)(H,37,41)(H,38,44)(H,39,42)/t21-,25-,26-,27-,28-/m0/s1
InChIKeyAXBCVODAPPHHTH-OZDPOCAXSA-N
XLogP2.27
TPSA194.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 142442778) is methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is AXBCVODAPPHHTH-OZDPOCAXSA-N. The full InChI is InChI=1S/C33H50N6O6/c1-6-21(4)28(32(43)36-25(13-9-10-16-34)30(41)37-26(29(35)40)17-20(2)3)39-31(42)27(38-33(44)45-5)19-22-14-15-23-11-7-8-12-24(23)18-22/h7-8,11-12,14-15,18,20-21,25-28H,6,9-10,13,16-17,19,34H2,1-5H3,(H2,35,40)(H,36,43)(H,37,41)(H,38,44)(H,39,42)/t21-,25-,26-,27-,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 2.27, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142442778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).