[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate

C48H58N10O9 — CID 170073631

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC[C@@H](c3ccc(-n4cc5cccc(C(N)=O)c5n4)cc3)C2)cc1
InChIInChI=1S/C48H58N10O9/c1-30(2)42(54-39(59)13-4-3-5-26-57-40(60)22-23-41(57)61)46(64)53-38(12-7-24-51-47(50)65)45(63)52-35-18-14-31(15-19-35)29-67-48(66)56-25-8-10-33(27-56)32-16-20-36(21-17-32)58-28-34-9-6-11-37(44(49)62)43(34)55-58/h6,9,11,14-23,28,30,33,38,42H,3-5,7-8,10,12-13,24-27,29H2,1-2H3,(H2,49,62)(H,52,63)(H,53,64)(H,54,59)(H3,50,51,65)/t33-,38+,42+/m1/s1
InChIKeyNRCSNPORZUINAC-ZXERWBTISA-N
MW919.05 g/mol
LogP4.14
Rot. Bonds21

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 170073631) has the molecular formula C48H58N10O9 and a molecular weight of 919.05 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID170073631
Molecular FormulaC48H58N10O9
Molecular Weight919.05 g/mol
Exact Mass918.44
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC[C@@H](c3ccc(-n4cc5cccc(C(N)=O)c5n4)cc3)C2)cc1
InChIInChI=1S/C48H58N10O9/c1-30(2)42(54-39(59)13-4-3-5-26-57-40(60)22-23-41(57)61)46(64)53-38(12-7-24-51-47(50)65)45(63)52-35-18-14-31(15-19-35)29-67-48(66)56-25-8-10-33(27-56)32-16-20-36(21-17-32)58-28-34-9-6-11-37(44(49)62)43(34)55-58/h6,9,11,14-23,28,30,33,38,42H,3-5,7-8,10,12-13,24-27,29H2,1-2H3,(H2,49,62)(H,52,63)(H,53,64)(H,54,59)(H3,50,51,65)/t33-,38+,42+/m1/s1
InChIKeyNRCSNPORZUINAC-ZXERWBTISA-N
XLogP4.14
TPSA270.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.05
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate 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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate (CID 170073631) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC[C@@H](c3ccc(-n4cc5cccc(C(N)=O)c5n4)cc3)C2)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is NRCSNPORZUINAC-ZXERWBTISA-N. The full InChI is InChI=1S/C48H58N10O9/c1-30(2)42(54-39(59)13-4-3-5-26-57-40(60)22-23-41(57)61)46(64)53-38(12-7-24-51-47(50)65)45(63)52-35-18-14-31(15-19-35)29-67-48(66)56-25-8-10-33(27-56)32-16-20-36(21-17-32)58-28-34-9-6-11-37(44(49)62)43(34)55-58/h6,9,11,14-23,28,30,33,38,42H,3-5,7-8,10,12-13,24-27,29H2,1-2H3,(H2,49,62)(H,52,63)(H,53,64)(H,54,59)(H3,50,51,65)/t33-,38+,42+/m1/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 919.05 g/mol, XLogP of 4.14, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 170073631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).