9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C61H72N10O10S — CID 164945881

About 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 164945881) has the molecular formula C61H72N10O10S and a molecular weight of 1137.37 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 164945881
• Molecular Formula: C61H72N10O10S
• Molecular Weight: 1137.37 g/mol
• Exact Mass: 1136.52
• IUPAC Name: 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)OC6c7ccccc7-c7ccccc76)cc5)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C61H72N10O10S/c1-6-28-70(29-7-2)58(74)44-30-43-24-23-42(32-52(43)67-53(62)33-44)41-14-12-15-46(31-41)82(78,79)71-35-40(36-71)34-65-60(76)80-37-39-21-25-45(26-22-39)66-56(72)51(20-13-27-64-59(63)75)68-57(73)54(38(3)4)69(5)61(77)81-55-49-18-10-8-16-47(49)48-17-9-11-19-50(48)55/h8-12,14-19,21-26,30-32,38,40,51,54-55H,6-7,13,20,27-29,33-37H2,1-5H3,(H2,62,67)(H,65,76)(H,66,72)(H,68,73)(H3,63,64,75)/t51-,54-/m0/s1
• InChIKey: AHXPXPIITDVBMY-IQVGKZONSA-N
• XLogP: 8.06
• TPSA: 277.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.37
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 164945881) is 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)OC6c7ccccc7-c7ccccc76)cc5)C4)c3)cc2N=C(N)C1.

What is the InChIKey of 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is AHXPXPIITDVBMY-IQVGKZONSA-N. The full InChI is InChI=1S/C61H72N10O10S/c1-6-28-70(29-7-2)58(74)44-30-43-24-23-42(32-52(43)67-53(62)33-44)41-14-12-15-46(31-41)82(78,79)71-35-40(36-71)34-65-60(76)80-37-39-21-25-45(26-22-39)66-56(72)51(20-13-27-64-59(63)75)68-57(73)54(38(3)4)69(5)61(77)81-55-49-18-10-8-16-47(49)48-17-9-11-19-50(48)55/h8-12,14-19,21-26,30-32,38,40,51,54-55H,6-7,13,20,27-29,33-37H2,1-5H3,(H2,62,67)(H,65,76)(H,66,72)(H,68,73)(H3,63,64,75)/t51-,54-/m0/s1.

What are the key properties of 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1137.37 g/mol, XLogP of 8.06, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 164945881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).