(3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide

C74H91FN14O13 — CID 73347084

IUPAC(3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@](C)(Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C74H91FN14O13/c1-42(2)33-55-65(94)80-54(17-9-10-30-76)72(101)89-32-12-19-62(89)71(100)85-60(64(77)93)41-79-63(92)38-59(69(98)87-74(4,39-45-23-28-51(91)29-24-45)73(102)86-57(67(96)81-55)36-46-20-25-47-13-5-6-14-48(47)34-46)83-68(97)58(37-49-40-78-53-16-8-7-15-52(49)53)82-66(95)56(35-44-21-26-50(75)27-22-44)84-70(99)61-18-11-31-88(61)43(3)90/h5-8,13-16,20-29,34,40,42,54-62,78,91H,9-12,17-19,30-33,35-39,41,76H2,1-4H3,(H2,77,93)(H,79,92)(H,80,94)(H,81,96)(H,82,95)(H,83,97)(H,84,99)(H,85,100)(H,86,102)(H,87,98)/t54-,55-,56+,57+,58+,59-,60-,61-,62-,74-/m0/s1
InChIKeyOBLRCVJYEVPYSE-QZFRBBJGSA-N
MW1403.62 g/mol
LogP1.89
Rot. Bonds21

About (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide

(3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide (PubChem CID 73347084) has the molecular formula C74H91FN14O13 and a molecular weight of 1403.62 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide
PubChem CID73347084
Molecular FormulaC74H91FN14O13
Molecular Weight1403.62 g/mol
Exact Mass1402.69
IUPAC Name(3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@](C)(Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C74H91FN14O13/c1-42(2)33-55-65(94)80-54(17-9-10-30-76)72(101)89-32-12-19-62(89)71(100)85-60(64(77)93)41-79-63(92)38-59(69(98)87-74(4,39-45-23-28-51(91)29-24-45)73(102)86-57(67(96)81-55)36-46-20-25-47-13-5-6-14-48(47)34-46)83-68(97)58(37-49-40-78-53-16-8-7-15-52(49)53)82-66(95)56(35-44-21-26-50(75)27-22-44)84-70(99)61-18-11-31-88(61)43(3)90/h5-8,13-16,20-29,34,40,42,54-62,78,91H,9-12,17-19,30-33,35-39,41,76H2,1-4H3,(H2,77,93)(H,79,92)(H,80,94)(H,81,96)(H,82,95)(H,83,97)(H,84,99)(H,85,100)(H,86,102)(H,87,98)/t54-,55-,56+,57+,58+,59-,60-,61-,62-,74-/m0/s1
InChIKeyOBLRCVJYEVPYSE-QZFRBBJGSA-N
XLogP1.89
TPSA407.65 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.62
LogP ≤ 51.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide?
The IUPAC name of (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide (CID 73347084) is (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide.
What is the SMILES notation for (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide?
The canonical SMILES for (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@](C)(Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide?
The InChIKey is OBLRCVJYEVPYSE-QZFRBBJGSA-N. The full InChI is InChI=1S/C74H91FN14O13/c1-42(2)33-55-65(94)80-54(17-9-10-30-76)72(101)89-32-12-19-62(89)71(100)85-60(64(77)93)41-79-63(92)38-59(69(98)87-74(4,39-45-23-28-51(91)29-24-45)73(102)86-57(67(96)81-55)36-46-20-25-47-13-5-6-14-48(47)34-46)83-68(97)58(37-49-40-78-53-16-8-7-15-52(49)53)82-66(95)56(35-44-21-26-50(75)27-22-44)84-70(99)61-18-11-31-88(61)43(3)90/h5-8,13-16,20-29,34,40,42,54-62,78,91H,9-12,17-19,30-33,35-39,41,76H2,1-4H3,(H2,77,93)(H,79,92)(H,80,94)(H,81,96)(H,82,95)(H,83,97)(H,84,99)(H,85,100)(H,86,102)(H,87,98)/t54-,55-,56+,57+,58+,59-,60-,61-,62-,74-/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide?
(3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide has a molecular weight of 1403.62 g/mol, XLogP of 1.89, 21 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,20S,23S)-15-[[(2R)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-12-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide is sourced from PubChem (CID 73347084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).