3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide

C72H81N19O10 — CID 56646964

IUPAC3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide
SMILESCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)Cc2cc(cc(C(N)=O)c2)CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CCC1
InChIInChI=1S/C72H81N19O10/c1-42(92)83-60(28-51-34-74-39-80-51)67(96)86-63(25-48-31-77-57-15-7-4-12-54(48)57)70(99)89-18-10-20-90(71(100)64(26-49-32-78-58-16-8-5-13-55(49)58)87-68(97)61(84-43(2)93)29-52-35-75-40-81-52)37-45-22-46(24-47(23-45)66(73)95)38-91(21-11-19-89)72(101)65(27-50-33-79-59-17-9-6-14-56(50)59)88-69(98)62(85-44(3)94)30-53-36-76-41-82-53/h4-9,12-17,22-24,31-36,39-41,60-65,77-79H,10-11,18-21,25-30,37-38H2,1-3H3,(H2,73,95)(H,74,80)(H,75,81)(H,76,82)(H,83,92)(H,84,93)(H,85,94)(H,86,96)(H,87,97)(H,88,98)/t60-,61-,62-,63+,64+,65+/m1/s1
InChIKeyNFWULFOYCOQXJR-KYKPNZQZSA-N
MW1372.56 g/mol
LogP3.10
Rot. Bonds25

About 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide

3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide (PubChem CID 56646964) has the molecular formula C72H81N19O10 and a molecular weight of 1372.56 g/mol. Its IUPAC name is 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide.

Molecular Properties

Compound Name3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide
PubChem CID56646964
Molecular FormulaC72H81N19O10
Molecular Weight1372.56 g/mol
Exact Mass1371.64
IUPAC Name3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide
SMILESCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)Cc2cc(cc(C(N)=O)c2)CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CCC1
InChIInChI=1S/C72H81N19O10/c1-42(92)83-60(28-51-34-74-39-80-51)67(96)86-63(25-48-31-77-57-15-7-4-12-54(48)57)70(99)89-18-10-20-90(71(100)64(26-49-32-78-58-16-8-5-13-55(49)58)87-68(97)61(84-43(2)93)29-52-35-75-40-81-52)37-45-22-46(24-47(23-45)66(73)95)38-91(21-11-19-89)72(101)65(27-50-33-79-59-17-9-6-14-56(50)59)88-69(98)62(85-44(3)94)30-53-36-76-41-82-53/h4-9,12-17,22-24,31-36,39-41,60-65,77-79H,10-11,18-21,25-30,37-38H2,1-3H3,(H2,73,95)(H,74,80)(H,75,81)(H,76,82)(H,83,92)(H,84,93)(H,85,94)(H,86,96)(H,87,97)(H,88,98)/t60-,61-,62-,63+,64+,65+/m1/s1
InChIKeyNFWULFOYCOQXJR-KYKPNZQZSA-N
XLogP3.10
TPSA412.03 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.56
LogP ≤ 53.10
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-carbamimidamidopentanamide
CID 177418577
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 35807048
N-[1-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 60574430
N-[(2R)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 38393886
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
N-[1-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 55586725
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392

Frequently Asked Questions

What is the IUPAC name of 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
The IUPAC name of 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide (CID 56646964) is 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide.
What is the SMILES notation for 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
The canonical SMILES for 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide is CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)Cc2cc(cc(C(N)=O)c2)CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CCC1.
What is the InChIKey of 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
The InChIKey is NFWULFOYCOQXJR-KYKPNZQZSA-N. The full InChI is InChI=1S/C72H81N19O10/c1-42(92)83-60(28-51-34-74-39-80-51)67(96)86-63(25-48-31-77-57-15-7-4-12-54(48)57)70(99)89-18-10-20-90(71(100)64(26-49-32-78-58-16-8-5-13-55(49)58)87-68(97)61(84-43(2)93)29-52-35-75-40-81-52)37-45-22-46(24-47(23-45)66(73)95)38-91(21-11-19-89)72(101)65(27-50-33-79-59-17-9-6-14-56(50)59)88-69(98)62(85-44(3)94)30-53-36-76-41-82-53/h4-9,12-17,22-24,31-36,39-41,60-65,77-79H,10-11,18-21,25-30,37-38H2,1-3H3,(H2,73,95)(H,74,80)(H,75,81)(H,76,82)(H,83,92)(H,84,93)(H,85,94)(H,86,96)(H,87,97)(H,88,98)/t60-,61-,62-,63+,64+,65+/m1/s1.
What are the key properties of 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide has a molecular weight of 1372.56 g/mol, XLogP of 3.10, 25 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tris[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide is sourced from PubChem (CID 56646964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).