(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide

C34H43N5O6 — CID 56975380

IUPAC(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide
SMILESCC(C)(C)N1CCC[C@]1(C(N)=O)C([C@H](O)CCc1ccc(O)cc1)N(C(=O)c1ccc2ccccc2c1)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C34H43N5O6/c1-33(2,3)38-18-6-17-34(38,32(37)45)29(27(41)16-11-21-9-14-25(40)15-10-21)39(31(44)26(35)20-28(36)42)30(43)24-13-12-22-7-4-5-8-23(22)19-24/h4-5,7-10,12-15,19,26-27,29,40-41H,6,11,16-18,20,35H2,1-3H3,(H2,36,42)(H2,37,45)/t26-,27+,29?,34+/m0/s1
InChIKeyMCOKLVRLMKPPSG-ISGKFXRMSA-N
MW617.75 g/mol
LogP2.20
Rot. Bonds11

About (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide

(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide (PubChem CID 56975380) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide
PubChem CID56975380
Molecular FormulaC34H43N5O6
Molecular Weight617.75 g/mol
Exact Mass617.32
IUPAC Name(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide
SMILESCC(C)(C)N1CCC[C@]1(C(N)=O)C([C@H](O)CCc1ccc(O)cc1)N(C(=O)c1ccc2ccccc2c1)C(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C34H43N5O6/c1-33(2,3)38-18-6-17-34(38,32(37)45)29(27(41)16-11-21-9-14-25(40)15-10-21)39(31(44)26(35)20-28(36)42)30(43)24-13-12-22-7-4-5-8-23(22)19-24/h4-5,7-10,12-15,19,26-27,29,40-41H,6,11,16-18,20,35H2,1-3H3,(H2,36,42)(H2,37,45)/t26-,27+,29?,34+/m0/s1
InChIKeyMCOKLVRLMKPPSG-ISGKFXRMSA-N
XLogP2.20
TPSA193.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide (CID 56975380) is (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide is CC(C)(C)N1CCC[C@]1(C(N)=O)C([C@H](O)CCc1ccc(O)cc1)N(C(=O)c1ccc2ccccc2c1)C(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide?
The InChIKey is MCOKLVRLMKPPSG-ISGKFXRMSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-33(2,3)38-18-6-17-34(38,32(37)45)29(27(41)16-11-21-9-14-25(40)15-10-21)39(31(44)26(35)20-28(36)42)30(43)24-13-12-22-7-4-5-8-23(22)19-24/h4-5,7-10,12-15,19,26-27,29,40-41H,6,11,16-18,20,35H2,1-3H3,(H2,36,42)(H2,37,45)/t26-,27+,29?,34+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide?
(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide has a molecular weight of 617.75 g/mol, XLogP of 2.20, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide is sourced from PubChem (CID 56975380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).