9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate

C38H41N7O5S — CID 58276982

About 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 58276982) has the molecular formula C38H41N7O5S and a molecular weight of 707.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 58276982
• Molecular Formula: C38H41N7O5S
• Molecular Weight: 707.86 g/mol
• Exact Mass: 707.29
• IUPAC Name: 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate
• SMILES: C#CCO[C@H](C)C(NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
• InChI: InChI=1S/C38H41N7O5S/c1-5-22-49-26(3)34(36(47)44-21-13-14-27(44)23-45-37(40-41-42-45)51-28-15-7-6-8-16-28)39-35(46)25(2)43(4)38(48)50-24-33-31-19-11-9-17-29(31)30-18-10-12-20-32(30)33/h1,6-12,15-20,25-27,33-34H,13-14,21-24H2,2-4H3,(H,39,46)/t25-,26+,27-,34?/m0/s1
• InChIKey: DVHNWGPTJAVMSZ-OFDCTAQSSA-N
• XLogP: 4.61
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.86
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate (CID 58276982) is 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate is C#CCO[C@H](C)C(NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is DVHNWGPTJAVMSZ-OFDCTAQSSA-N. The full InChI is InChI=1S/C38H41N7O5S/c1-5-22-49-26(3)34(36(47)44-21-13-14-27(44)23-45-37(40-41-42-45)51-28-15-7-6-8-16-28)39-35(46)25(2)43(4)38(48)50-24-33-31-19-11-9-17-29(31)30-18-10-12-20-32(30)33/h1,6-12,15-20,25-27,33-34H,13-14,21-24H2,2-4H3,(H,39,46)/t25-,26+,27-,34?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 707.86 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(3R)-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 58276982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).