tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate

C30H48N8O10 — CID 139456295

IUPACtert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate
SMILESC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(N)=O
InChIInChI=1S/C30H48N8O10/c1-19(27(45)34-16-21(31)39)36-24(42)18-33-23(41)17-35-28(46)20(10-7-8-14-32-29(47)48-30(2,3)4)37-22(40)11-6-5-9-15-38-25(43)12-13-26(38)44/h12-13,19-20H,5-11,14-18H2,1-4H3,(H2,31,39)(H,32,47)(H,33,41)(H,34,45)(H,35,46)(H,36,42)(H,37,40)/t19-,20-/m0/s1
InChIKeyKUMWZHAFBIAYAG-PMACEKPBSA-N
MW680.76 g/mol
LogP-2.01
Rot. Bonds21

About tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate (PubChem CID 139456295) has the molecular formula C30H48N8O10 and a molecular weight of 680.76 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate
PubChem CID139456295
Molecular FormulaC30H48N8O10
Molecular Weight680.76 g/mol
Exact Mass680.35
IUPAC Nametert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate
SMILESC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(N)=O
InChIInChI=1S/C30H48N8O10/c1-19(27(45)34-16-21(31)39)36-24(42)18-33-23(41)17-35-28(46)20(10-7-8-14-32-29(47)48-30(2,3)4)37-22(40)11-6-5-9-15-38-25(43)12-13-26(38)44/h12-13,19-20H,5-11,14-18H2,1-4H3,(H2,31,39)(H,32,47)(H,33,41)(H,34,45)(H,35,46)(H,36,42)(H,37,40)/t19-,20-/m0/s1
InChIKeyKUMWZHAFBIAYAG-PMACEKPBSA-N
XLogP-2.01
TPSA264.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 5-2.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate (CID 139456295) is tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate is C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(N)=O.
What is the InChIKey of tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate?
The InChIKey is KUMWZHAFBIAYAG-PMACEKPBSA-N. The full InChI is InChI=1S/C30H48N8O10/c1-19(27(45)34-16-21(31)39)36-24(42)18-33-23(41)17-35-28(46)20(10-7-8-14-32-29(47)48-30(2,3)4)37-22(40)11-6-5-9-15-38-25(43)12-13-26(38)44/h12-13,19-20H,5-11,14-18H2,1-4H3,(H2,31,39)(H,32,47)(H,33,41)(H,34,45)(H,35,46)(H,36,42)(H,37,40)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate has a molecular weight of 680.76 g/mol, XLogP of -2.01, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 139456295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).