N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

C34H46N4O5S — CID 18662670

IUPACN-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
SMILESCC(C)CC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C34H46N4O5S/c1-24(2)19-33(40)38(36-34(41)30-15-10-18-35-30)31(20-26-11-6-5-7-12-26)32(39)23-37(22-25(3)4)44(42,43)29-17-16-27-13-8-9-14-28(27)21-29/h5-9,11-14,16-17,21,24-25,30-32,35,39H,10,15,18-20,22-23H2,1-4H3,(H,36,41)/t30?,31-,32+/m0/s1
InChIKeyCDHGHDVFZBUWMI-XXWVNBFBSA-N
MW622.83 g/mol
LogP4.12
Rot. Bonds13

About N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (PubChem CID 18662670) has the molecular formula C34H46N4O5S and a molecular weight of 622.83 g/mol. Its IUPAC name is N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
PubChem CID18662670
Molecular FormulaC34H46N4O5S
Molecular Weight622.83 g/mol
Exact Mass622.32
IUPAC NameN-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
SMILESCC(C)CC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C34H46N4O5S/c1-24(2)19-33(40)38(36-34(41)30-15-10-18-35-30)31(20-26-11-6-5-7-12-26)32(39)23-37(22-25(3)4)44(42,43)29-17-16-27-13-8-9-14-28(27)21-29/h5-9,11-14,16-17,21,24-25,30-32,35,39H,10,15,18-20,22-23H2,1-4H3,(H,36,41)/t30?,31-,32+/m0/s1
InChIKeyCDHGHDVFZBUWMI-XXWVNBFBSA-N
XLogP4.12
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.83
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?
The IUPAC name of N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (CID 18662670) is N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is CC(C)CC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?
The InChIKey is CDHGHDVFZBUWMI-XXWVNBFBSA-N. The full InChI is InChI=1S/C34H46N4O5S/c1-24(2)19-33(40)38(36-34(41)30-15-10-18-35-30)31(20-26-11-6-5-7-12-26)32(39)23-37(22-25(3)4)44(42,43)29-17-16-27-13-8-9-14-28(27)21-29/h5-9,11-14,16-17,21,24-25,30-32,35,39H,10,15,18-20,22-23H2,1-4H3,(H,36,41)/t30?,31-,32+/m0/s1.
What are the key properties of N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?
N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide has a molecular weight of 622.83 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-hydroxy-3-[3-methylbutanoyl-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 18662670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).