(1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide

C59H76N10O9 — CID 73345617

IUPAC(1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIInChI=1S/C59H76N10O9/c1-3-4-20-45(63-36(2)70)54(73)66-48-34-52(71)61-29-14-12-22-44(53(60)72)64-55(74)46(32-41-35-62-43-21-10-9-19-42(41)43)65-56(75)50-24-13-15-30-68(50)58(77)47(31-37-25-27-39(28-26-37)38-16-6-5-7-17-38)67-57(76)51-33-40-18-8-11-23-49(40)69(51)59(48)78/h5-7,9-10,16-17,19,21,25-28,35,40,44-51,62H,3-4,8,11-15,18,20,22-24,29-34H2,1-2H3,(H2,60,72)(H,61,71)(H,63,70)(H,64,74)(H,65,75)(H,66,73)(H,67,76)/t40?,44-,45-,46-,47-,48-,49?,50-,51-/m0/s1
InChIKeyBMAPOAMSOKHHLD-ZNLSIPTCSA-N
MW1069.32 g/mol
LogP3.97
Rot. Bonds12

About (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide

(1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide (PubChem CID 73345617) has the molecular formula C59H76N10O9 and a molecular weight of 1069.32 g/mol. Its IUPAC name is (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide.

Molecular Properties

Compound Name(1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide
PubChem CID73345617
Molecular FormulaC59H76N10O9
Molecular Weight1069.32 g/mol
Exact Mass1068.58
IUPAC Name(1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIInChI=1S/C59H76N10O9/c1-3-4-20-45(63-36(2)70)54(73)66-48-34-52(71)61-29-14-12-22-44(53(60)72)64-55(74)46(32-41-35-62-43-21-10-9-19-42(41)43)65-56(75)50-24-13-15-30-68(50)58(77)47(31-37-25-27-39(28-26-37)38-16-6-5-7-17-38)67-57(76)51-33-40-18-8-11-23-49(40)69(51)59(48)78/h5-7,9-10,16-17,19,21,25-28,35,40,44-51,62H,3-4,8,11-15,18,20,22-24,29-34H2,1-2H3,(H2,60,72)(H,61,71)(H,63,70)(H,64,74)(H,65,75)(H,66,73)(H,67,76)/t40?,44-,45-,46-,47-,48-,49?,50-,51-/m0/s1
InChIKeyBMAPOAMSOKHHLD-ZNLSIPTCSA-N
XLogP3.97
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.32
LogP ≤ 53.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide?
The IUPAC name of (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide (CID 73345617) is (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide.
What is the SMILES notation for (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide?
The canonical SMILES for (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O.
What is the InChIKey of (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide?
The InChIKey is BMAPOAMSOKHHLD-ZNLSIPTCSA-N. The full InChI is InChI=1S/C59H76N10O9/c1-3-4-20-45(63-36(2)70)54(73)66-48-34-52(71)61-29-14-12-22-44(53(60)72)64-55(74)46(32-41-35-62-43-21-10-9-19-42(41)43)65-56(75)50-24-13-15-30-68(50)58(77)47(31-37-25-27-39(28-26-37)38-16-6-5-7-17-38)67-57(76)51-33-40-18-8-11-23-49(40)69(51)59(48)78/h5-7,9-10,16-17,19,21,25-28,35,40,44-51,62H,3-4,8,11-15,18,20,22-24,29-34H2,1-2H3,(H2,60,72)(H,61,71)(H,63,70)(H,64,74)(H,65,75)(H,66,73)(H,67,76)/t40?,44-,45-,46-,47-,48-,49?,50-,51-/m0/s1.
What are the key properties of (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide?
(1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide has a molecular weight of 1069.32 g/mol, XLogP of 3.97, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,11S,14S,17S,25S)-25-[[(2S)-2-acetamidohexanoyl]amino]-14-(1H-indol-3-ylmethyl)-2,5,12,15,23,26-hexaoxo-4-[(4-phenylphenyl)methyl]-3,6,13,16,22,27-hexazatetracyclo[25.7.0.06,11.028,33]tetratriacontane-17-carboxamide is sourced from PubChem (CID 73345617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).