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

C29H40ClN5O7S — CID 91417722

IUPACtert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate
SMILESCC(C)N(CCNC(=O)OC(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)33(14-12-32-28(39)42-29(4,5)6)26(37)19(3)34-13-11-24(27(34)38)35(17-25(31)36)43(40,41)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,32,39)/t19-,24-/m0/s1
InChIKeyQTCJWVYQFLMRDT-CYFREDJKSA-N
MW638.19 g/mol
LogP2.72
Rot. Bonds11

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

tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate (PubChem CID 91417722) has the molecular formula C29H40ClN5O7S and a molecular weight of 638.19 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate
PubChem CID91417722
Molecular FormulaC29H40ClN5O7S
Molecular Weight638.19 g/mol
Exact Mass637.23
IUPAC Nametert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate
SMILESCC(C)N(CCNC(=O)OC(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)33(14-12-32-28(39)42-29(4,5)6)26(37)19(3)34-13-11-24(27(34)38)35(17-25(31)36)43(40,41)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,32,39)/t19-,24-/m0/s1
InChIKeyQTCJWVYQFLMRDT-CYFREDJKSA-N
XLogP2.72
TPSA159.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate (CID 91417722) is tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate is CC(C)N(CCNC(=O)OC(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 tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate?
The InChIKey is QTCJWVYQFLMRDT-CYFREDJKSA-N. The full InChI is InChI=1S/C29H40ClN5O7S/c1-18(2)33(14-12-32-28(39)42-29(4,5)6)26(37)19(3)34-13-11-24(27(34)38)35(17-25(31)36)43(40,41)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,32,39)/t19-,24-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate?
tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate has a molecular weight of 638.19 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate is sourced from PubChem (CID 91417722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).