(5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

C52H60F6N10O7 — CID 90058528

IUPAC(5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CCC(=O)N4[C@H](CC[C@H]4C(=O)N[C@H]4C[C@@H]4c4ccc(C(F)(F)F)cc4)CC3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)cc3)N2C1=O
InChIInChI=1S/C52H60F6N10O7/c1-28(59-2)45(70)64-41-27-66(23-20-36-16-18-43(68(36)48(41)73)47(72)63-40-26-38(40)30-5-9-32(10-6-30)52(56,57)58)50(75)61-34-13-11-33(12-14-34)60-49(74)65-22-19-35-15-17-42(67(35)44(69)21-24-65)46(71)62-39-25-37(39)29-3-7-31(8-4-29)51(53,54)55/h3-14,28,35-43,59H,15-27H2,1-2H3,(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,70)/t28-,35+,36+,37+,38+,39-,40-,41-,42-,43-/m0/s1
InChIKeyUSTGWEFQSBDHGY-JFBQOXNJSA-N
MW1051.10 g/mol
LogP5.75
Rot. Bonds11

About (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

(5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (PubChem CID 90058528) has the molecular formula C52H60F6N10O7 and a molecular weight of 1051.10 g/mol. Its IUPAC name is (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.

Molecular Properties

Compound Name(5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
PubChem CID90058528
Molecular FormulaC52H60F6N10O7
Molecular Weight1051.10 g/mol
Exact Mass1050.46
IUPAC Name(5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CCC(=O)N4[C@H](CC[C@H]4C(=O)N[C@H]4C[C@@H]4c4ccc(C(F)(F)F)cc4)CC3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)cc3)N2C1=O
InChIInChI=1S/C52H60F6N10O7/c1-28(59-2)45(70)64-41-27-66(23-20-36-16-18-43(68(36)48(41)73)47(72)63-40-26-38(40)30-5-9-32(10-6-30)52(56,57)58)50(75)61-34-13-11-33(12-14-34)60-49(74)65-22-19-35-15-17-42(67(35)44(69)21-24-65)46(71)62-39-25-37(39)29-3-7-31(8-4-29)51(53,54)55/h3-14,28,35-43,59H,15-27H2,1-2H3,(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,70)/t28-,35+,36+,37+,38+,39-,40-,41-,42-,43-/m0/s1
InChIKeyUSTGWEFQSBDHGY-JFBQOXNJSA-N
XLogP5.75
TPSA204.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.10
LogP ≤ 55.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The IUPAC name of (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (CID 90058528) is (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.
What is the SMILES notation for (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The canonical SMILES for (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CCC(=O)N4[C@H](CC[C@H]4C(=O)N[C@H]4C[C@@H]4c4ccc(C(F)(F)F)cc4)CC3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)cc3)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The InChIKey is USTGWEFQSBDHGY-JFBQOXNJSA-N. The full InChI is InChI=1S/C52H60F6N10O7/c1-28(59-2)45(70)64-41-27-66(23-20-36-16-18-43(68(36)48(41)73)47(72)63-40-26-38(40)30-5-9-32(10-6-30)52(56,57)58)50(75)61-34-13-11-33(12-14-34)60-49(74)65-22-19-35-15-17-42(67(35)44(69)21-24-65)46(71)62-39-25-37(39)29-3-7-31(8-4-29)51(53,54)55/h3-14,28,35-43,59H,15-27H2,1-2H3,(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,70)/t28-,35+,36+,37+,38+,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
(5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide has a molecular weight of 1051.10 g/mol, XLogP of 5.75, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-N-[4-[[(8S,10aR)-6-oxo-8-[[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-N-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is sourced from PubChem (CID 90058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).