(2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C49H66N10O9S — CID 10033891

IUPAC(2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSCCOCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21)NC(C)=O
InChIInChI=1S/C49H66N10O9S/c1-31(60)54-39(49(66)59-21-11-18-41(59)46(63)56-38(16-8-10-20-51)45(62)55-37(44(61)52-2)15-7-9-19-50)30-69-27-26-68-25-24-67-23-22-58-29-35(33-13-4-6-17-40(33)58)43-42(47(64)57-48(43)65)34-28-53-36-14-5-3-12-32(34)36/h3-6,12-14,17,28-29,37-39,41,53H,7-11,15-16,18-27,30,50-51H2,1-2H3,(H,52,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64,65)/t37-,38-,39-,41-/m0/s1
InChIKeyHOAREJUGBLUUJD-MJSJRNKMSA-N
MW971.19 g/mol
LogP1.93
Rot. Bonds28

About (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10033891) has the molecular formula C49H66N10O9S and a molecular weight of 971.19 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10033891
Molecular FormulaC49H66N10O9S
Molecular Weight971.19 g/mol
Exact Mass970.47
IUPAC Name(2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSCCOCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21)NC(C)=O
InChIInChI=1S/C49H66N10O9S/c1-31(60)54-39(49(66)59-21-11-18-41(59)46(63)56-38(16-8-10-20-51)45(62)55-37(44(61)52-2)15-7-9-19-50)30-69-27-26-68-25-24-67-23-22-58-29-35(33-13-4-6-17-40(33)58)43-42(47(64)57-48(43)65)34-28-53-36-14-5-3-12-32(34)36/h3-6,12-14,17,28-29,37-39,41,53H,7-11,15-16,18-27,30,50-51H2,1-2H3,(H,52,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64,65)/t37-,38-,39-,41-/m0/s1
InChIKeyHOAREJUGBLUUJD-MJSJRNKMSA-N
XLogP1.93
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.19
LogP ≤ 51.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide 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 (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 10033891) is (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSCCOCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21)NC(C)=O.
What is the InChIKey of (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HOAREJUGBLUUJD-MJSJRNKMSA-N. The full InChI is InChI=1S/C49H66N10O9S/c1-31(60)54-39(49(66)59-21-11-18-41(59)46(63)56-38(16-8-10-20-51)45(62)55-37(44(61)52-2)15-7-9-19-50)30-69-27-26-68-25-24-67-23-22-58-29-35(33-13-4-6-17-40(33)58)43-42(47(64)57-48(43)65)34-28-53-36-14-5-3-12-32(34)36/h3-6,12-14,17,28-29,37-39,41,53H,7-11,15-16,18-27,30,50-51H2,1-2H3,(H,52,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64,65)/t37-,38-,39-,41-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 971.19 g/mol, XLogP of 1.93, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10033891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).