2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid

C29H40ClN5O7S — CID 69362522

IUPAC2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid
SMILESCC(C)N(CCN(C(=O)O)C(C)(C)C)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C29H40ClN5O7S/c1-18(2)32(13-14-34(28(39)40)29(4,5)6)26(37)19(3)33-12-11-24(27(33)38)35(17-25(31)36)43(41,42)23-10-8-20-15-22(30)9-7-21(20)16-23/h7-10,15-16,18-19,24H,11-14,17H2,1-6H3,(H2,31,36)(H,39,40)/t19-,24-/m0/s1
InChIKeyKAXCZSMKKNQIGD-CYFREDJKSA-N
MW638.19 g/mol
LogP2.97
Rot. Bonds11

About 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid

2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid (PubChem CID 69362522) has the molecular formula C29H40ClN5O7S and a molecular weight of 638.19 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid
PubChem CID69362522
Molecular FormulaC29H40ClN5O7S
Molecular Weight638.19 g/mol
Exact Mass637.23
IUPAC Name2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid
SMILESCC(C)N(CCN(C(=O)O)C(C)(C)C)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C29H40ClN5O7S/c1-18(2)32(13-14-34(28(39)40)29(4,5)6)26(37)19(3)33-12-11-24(27(33)38)35(17-25(31)36)43(41,42)23-10-8-20-15-22(30)9-7-21(20)16-23/h7-10,15-16,18-19,24H,11-14,17H2,1-6H3,(H2,31,36)(H,39,40)/t19-,24-/m0/s1
InChIKeyKAXCZSMKKNQIGD-CYFREDJKSA-N
XLogP2.97
TPSA161.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.19
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9549260
CID 9549260
CID 10152813
CID 10152813
CID 10187006
CID 10187006
CID 10196732
CID 10196732
CID 10311760
CID 10311760
CID 23646123
CID 23646123
CID 23646124
CID 23646124
CID 23646125
CID 23646125
CID 23646130
CID 23646130
CID 6852168
CID 6852168
CID 23646126
CID 23646126
CID 10128598
CID 10128598

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid (CID 69362522) is 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid is CC(C)N(CCN(C(=O)O)C(C)(C)C)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid?
The InChIKey is KAXCZSMKKNQIGD-CYFREDJKSA-N. The full InChI is InChI=1S/C29H40ClN5O7S/c1-18(2)32(13-14-34(28(39)40)29(4,5)6)26(37)19(3)33-12-11-24(27(33)38)35(17-25(31)36)43(41,42)23-10-8-20-15-22(30)9-7-21(20)16-23/h7-10,15-16,18-19,24H,11-14,17H2,1-6H3,(H2,31,36)(H,39,40)/t19-,24-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid?
2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid has a molecular weight of 638.19 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 69362522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).