tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C35H40N6O7 — CID 67810529

IUPACtert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)NCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C35H40N6O7/c1-20(37-34(47)48-35(2,3)4)30(43)38-25(19-42)31(44)36-15-10-16-41-18-24(22-12-7-9-14-27(22)41)29-28(32(45)39-33(29)46)23-17-40(5)26-13-8-6-11-21(23)26/h6-9,11-14,17-18,20,25,42H,10,15-16,19H2,1-5H3,(H,36,44)(H,37,47)(H,38,43)(H,39,45,46)/t20-,25-/m0/s1
InChIKeyVPYBWQDUSNWNDX-CPJSRVTESA-N
MW656.74 g/mol
LogP2.60
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67810529) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID67810529
Molecular FormulaC35H40N6O7
Molecular Weight656.74 g/mol
Exact Mass656.30
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)NCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C35H40N6O7/c1-20(37-34(47)48-35(2,3)4)30(43)38-25(19-42)31(44)36-15-10-16-41-18-24(22-12-7-9-14-27(22)41)29-28(32(45)39-33(29)46)23-17-40(5)26-13-8-6-11-21(23)26/h6-9,11-14,17-18,20,25,42H,10,15-16,19H2,1-5H3,(H,36,44)(H,37,47)(H,38,43)(H,39,45,46)/t20-,25-/m0/s1
InChIKeyVPYBWQDUSNWNDX-CPJSRVTESA-N
XLogP2.60
TPSA172.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.74
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate 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

3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
N-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]benzenesulfonamide
CID 18780314
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide
CID 139688088
3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 139688082
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl ethanimidothioate
CID 90065578
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate
CID 23148370
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 67810529) is tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)NCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VPYBWQDUSNWNDX-CPJSRVTESA-N. The full InChI is InChI=1S/C35H40N6O7/c1-20(37-34(47)48-35(2,3)4)30(43)38-25(19-42)31(44)36-15-10-16-41-18-24(22-12-7-9-14-27(22)41)29-28(32(45)39-33(29)46)23-17-40(5)26-13-8-6-11-21(23)26/h6-9,11-14,17-18,20,25,42H,10,15-16,19H2,1-5H3,(H,36,44)(H,37,47)(H,38,43)(H,39,45,46)/t20-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 656.74 g/mol, XLogP of 2.60, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67810529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).