1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide

C65H88N12O6 — CID 57405181

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCCCCCCCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C
InChIInChI=1S/C65H88N12O6/c1-42(2)58(72-60(78)44(5)66-7)64(82)74-32-22-28-54(74)46-34-48(38-68-36-46)76-40-52(50-24-16-18-26-56(50)76)62(80)70-30-20-14-12-10-9-11-13-15-21-31-71-63(81)53-41-77(57-27-19-17-25-51(53)57)49-35-47(37-69-39-49)55-29-23-33-75(55)65(83)59(43(3)4)73-61(79)45(6)67-8/h16-19,24-27,34-45,54-55,58-59,66-67H,9-15,20-23,28-33H2,1-8H3,(H,70,80)(H,71,81)(H,72,78)(H,73,79)/t44-,45-,54-,55-,58-,59-/m0/s1
InChIKeyKGHXIRAZIYRCSH-MLHGPBQQSA-N
MW1133.50 g/mol
LogP8.86
Rot. Bonds28

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide (PubChem CID 57405181) has the molecular formula C65H88N12O6 and a molecular weight of 1133.50 g/mol. Its IUPAC name is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide
PubChem CID57405181
Molecular FormulaC65H88N12O6
Molecular Weight1133.50 g/mol
Exact Mass1132.69
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCCCCCCCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C
InChIInChI=1S/C65H88N12O6/c1-42(2)58(72-60(78)44(5)66-7)64(82)74-32-22-28-54(74)46-34-48(38-68-36-46)76-40-52(50-24-16-18-26-56(50)76)62(80)70-30-20-14-12-10-9-11-13-15-21-31-71-63(81)53-41-77(57-27-19-17-25-51(53)57)49-35-47(37-69-39-49)55-29-23-33-75(55)65(83)59(43(3)4)73-61(79)45(6)67-8/h16-19,24-27,34-45,54-55,58-59,66-67H,9-15,20-23,28-33H2,1-8H3,(H,70,80)(H,71,81)(H,72,78)(H,73,79)/t44-,45-,54-,55-,58-,59-/m0/s1
InChIKeyKGHXIRAZIYRCSH-MLHGPBQQSA-N
XLogP8.86
TPSA216.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.50
LogP ≤ 58.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide?
The IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide (CID 57405181) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide?
The canonical SMILES for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCCCCCCCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C.
What is the InChIKey of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide?
The InChIKey is KGHXIRAZIYRCSH-MLHGPBQQSA-N. The full InChI is InChI=1S/C65H88N12O6/c1-42(2)58(72-60(78)44(5)66-7)64(82)74-32-22-28-54(74)46-34-48(38-68-36-46)76-40-52(50-24-16-18-26-56(50)76)62(80)70-30-20-14-12-10-9-11-13-15-21-31-71-63(81)53-41-77(57-27-19-17-25-51(53)57)49-35-47(37-69-39-49)55-29-23-33-75(55)65(83)59(43(3)4)73-61(79)45(6)67-8/h16-19,24-27,34-45,54-55,58-59,66-67H,9-15,20-23,28-33H2,1-8H3,(H,70,80)(H,71,81)(H,72,78)(H,73,79)/t44-,45-,54-,55-,58-,59-/m0/s1.
What are the key properties of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide has a molecular weight of 1133.50 g/mol, XLogP of 8.86, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[11-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]undecyl]indole-3-carboxamide is sourced from PubChem (CID 57405181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).