(1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

C67H87FN18O14 — CID 73347098

IUPAC(1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCNC(=O)CNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIInChI=1S/C67H87FN18O14/c1-36(2)27-47-60(94)80-46-22-25-73-56(90)35-76-54(88)21-20-45(59(93)78-44(58(92)81-47)12-7-24-74-67(70)71)79-64(98)51(32-55(89)75-34-52(57(69)91)85-65(99)53-13-8-26-86(53)66(46)100)84-63(97)50(31-40-9-6-23-72-33-40)83-62(96)49(29-38-15-18-43(68)19-16-38)82-61(95)48(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,23,28,33,36,44-53H,7-8,12-13,20-22,24-27,29-32,34-35H2,1-3H3,(H2,69,91)(H,73,90)(H,75,89)(H,76,88)(H,77,87)(H,78,93)(H,79,98)(H,80,94)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H,85,99)(H4,70,71,74)/t44-,45-,46+,47-,48+,49-,50+,51-,52-,53-/m0/s1
InChIKeyNOQRSDJNLDNQER-MVZLBHEWSA-N
MW1387.54 g/mol
LogP-3.70
Rot. Bonds20

About (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide

(1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (PubChem CID 73347098) has the molecular formula C67H87FN18O14 and a molecular weight of 1387.54 g/mol. Its IUPAC name is (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.

Molecular Properties

Compound Name(1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
PubChem CID73347098
Molecular FormulaC67H87FN18O14
Molecular Weight1387.54 g/mol
Exact Mass1386.66
IUPAC Name(1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCNC(=O)CNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIInChI=1S/C67H87FN18O14/c1-36(2)27-47-60(94)80-46-22-25-73-56(90)35-76-54(88)21-20-45(59(93)78-44(58(92)81-47)12-7-24-74-67(70)71)79-64(98)51(32-55(89)75-34-52(57(69)91)85-65(99)53-13-8-26-86(53)66(46)100)84-63(97)50(31-40-9-6-23-72-33-40)83-62(96)49(29-38-15-18-43(68)19-16-38)82-61(95)48(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,23,28,33,36,44-53H,7-8,12-13,20-22,24-27,29-32,34-35H2,1-3H3,(H2,69,91)(H,73,90)(H,75,89)(H,76,88)(H,77,87)(H,78,93)(H,79,98)(H,80,94)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H,85,99)(H4,70,71,74)/t44-,45-,46+,47-,48+,49-,50+,51-,52-,53-/m0/s1
InChIKeyNOQRSDJNLDNQER-MVZLBHEWSA-N
XLogP-3.70
TPSA489.89 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.54
LogP ≤ 5-3.70
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The IUPAC name of (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide (CID 73347098) is (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide.
What is the SMILES notation for (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The canonical SMILES for (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCNC(=O)CNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2.
What is the InChIKey of (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
The InChIKey is NOQRSDJNLDNQER-MVZLBHEWSA-N. The full InChI is InChI=1S/C67H87FN18O14/c1-36(2)27-47-60(94)80-46-22-25-73-56(90)35-76-54(88)21-20-45(59(93)78-44(58(92)81-47)12-7-24-74-67(70)71)79-64(98)51(32-55(89)75-34-52(57(69)91)85-65(99)53-13-8-26-86(53)66(46)100)84-63(97)50(31-40-9-6-23-72-33-40)83-62(96)49(29-38-15-18-43(68)19-16-38)82-61(95)48(77-37(3)87)30-39-14-17-41-10-4-5-11-42(41)28-39/h4-6,9-11,14-19,23,28,33,36,44-53H,7-8,12-13,20-22,24-27,29-32,34-35H2,1-3H3,(H2,69,91)(H,73,90)(H,75,89)(H,76,88)(H,77,87)(H,78,93)(H,79,98)(H,80,94)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H,85,99)(H4,70,71,74)/t44-,45-,46+,47-,48+,49-,50+,51-,52-,53-/m0/s1.
What are the key properties of (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide?
(1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide has a molecular weight of 1387.54 g/mol, XLogP of -3.70, 20 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,10S,15S,18S,30S,33S)-15-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-33-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide is sourced from PubChem (CID 73347098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).