tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

C62H83ClN12O11S — CID 176573055

About tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (PubChem CID 176573055) has the molecular formula C62H83ClN12O11S and a molecular weight of 1239.94 g/mol. Its IUPAC name is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
• PubChem CID: 176573055
• Molecular Formula: C62H83ClN12O11S
• Molecular Weight: 1239.94 g/mol
• Exact Mass: 1238.57
• IUPAC Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCCC(=O)N4Cc5c(C6CC6)nnn5[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C4)c3Cl)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C62H83ClN12O11S/c1-35(38-16-20-41(21-17-38)54-36(2)65-34-87-54)66-57(81)47-28-44(77)29-73(47)59(83)55-62(7,8)33-72(31-48-53(40-18-19-40)69-70-75(48)55)51(79)15-10-9-12-39-13-11-14-49(52(39)63)85-32-42(22-25-50(64)78)67-56(80)46-24-23-43-26-27-71(37(3)76)30-45(58(82)74(43)46)68-60(84)86-61(4,5)6/h11,13-14,16-17,20-21,34-35,40,42-47,55,77H,9-10,12,15,18-19,22-33H2,1-8H3,(H2,64,78)(H,66,81)(H,67,80)(H,68,84)/t35-,42-,43+,44+,45-,46-,47-,55+/m0/s1
• InChIKey: NLNDKTHRYBRGRT-YAHLRUIZSA-N
• XLogP: 6.04
• TPSA: 293.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.94
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (CID 176573055) is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCCC(=O)N4Cc5c(C6CC6)nnn5[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C4)c3Cl)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The InChIKey is NLNDKTHRYBRGRT-YAHLRUIZSA-N. The full InChI is InChI=1S/C62H83ClN12O11S/c1-35(38-16-20-41(21-17-38)54-36(2)65-34-87-54)66-57(81)47-28-44(77)29-73(47)59(83)55-62(7,8)33-72(31-48-53(40-18-19-40)69-70-75(48)55)51(79)15-10-9-12-39-13-11-14-49(52(39)63)85-32-42(22-25-50(64)78)67-56(80)46-24-23-43-26-27-71(37(3)76)30-45(58(82)74(43)46)68-60(84)86-61(4,5)6/h11,13-14,16-17,20-21,34-35,40,42-47,55,77H,9-10,12,15,18-19,22-33H2,1-8H3,(H2,64,78)(H,66,81)(H,67,80)(H,68,84)/t35-,42-,43+,44+,45-,46-,47-,55+/m0/s1.

What are the key properties of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate has a molecular weight of 1239.94 g/mol, XLogP of 6.04, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is sourced from PubChem (CID 176573055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).