9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate

C49H50ClN5O7S — CID 123491413

About 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123491413) has the molecular formula C49H50ClN5O7S and a molecular weight of 888.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 123491413
• Molecular Formula: C49H50ClN5O7S
• Molecular Weight: 888.49 g/mol
• Exact Mass: 887.31
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)NC1CC1
• InChI: InChI=1S/C49H50ClN5O7S/c1-3-11-39(44(60-2)46(57)51-32-20-21-32)52-45(56)42-25-49(24-41(54-62-49)29-12-10-13-31(50)22-29)28-55(42)47(58)40(23-30-27-63-43-19-9-8-14-33(30)43)53-48(59)61-26-38-36-17-6-4-15-34(36)35-16-5-7-18-37(35)38/h4-10,12-19,22,24,27,32,38-40,42,44,54H,3,11,20-21,23,25-26,28H2,1-2H3,(H,51,57)(H,52,56)(H,53,59)/t39-,40+,42+,44?,49-/m1/s1
• InChIKey: SMKYEKIQZKFZDC-VCOUALDMSA-N
• XLogP: 7.50
• TPSA: 147.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.49
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate (CID 123491413) is 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate is CCC[C@@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)NC1CC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is SMKYEKIQZKFZDC-VCOUALDMSA-N. The full InChI is InChI=1S/C49H50ClN5O7S/c1-3-11-39(44(60-2)46(57)51-32-20-21-32)52-45(56)42-25-49(24-41(54-62-49)29-12-10-13-31(50)22-29)28-55(42)47(58)40(23-30-27-63-43-19-9-8-14-33(30)43)53-48(59)61-26-38-36-17-6-4-15-34(36)35-16-5-7-18-37(35)38/h4-10,12-19,22,24,27,32,38-40,42,44,54H,3,11,20-21,23,25-26,28H2,1-2H3,(H,51,57)(H,52,56)(H,53,59)/t39-,40+,42+,44?,49-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 888.49 g/mol, XLogP of 7.50, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123491413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).