[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate

C27H33ClN4O7S — CID 87675836

IUPAC[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate
SMILESC[C@@H](C(=O)N1CCOC(CN2CCCC2)C1)N1CC[C@H](N(OC=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H33ClN4O7S/c1-19(26(34)30-12-13-38-23(17-30)16-29-9-2-3-10-29)31-11-8-25(27(31)35)32(39-18-33)40(36,37)24-7-5-20-14-22(28)6-4-21(20)15-24/h4-7,14-15,18-19,23,25H,2-3,8-13,16-17H2,1H3/t19-,23?,25-/m0/s1
InChIKeyVVELUUZZYFREOD-ZSTBOYNDSA-N
MW593.10 g/mol
LogP1.88
Rot. Bonds9

About [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate

[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate (PubChem CID 87675836) has the molecular formula C27H33ClN4O7S and a molecular weight of 593.10 g/mol. Its IUPAC name is [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate.

Molecular Properties

Compound Name[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate
PubChem CID87675836
Molecular FormulaC27H33ClN4O7S
Molecular Weight593.10 g/mol
Exact Mass592.18
IUPAC Name[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate
SMILESC[C@@H](C(=O)N1CCOC(CN2CCCC2)C1)N1CC[C@H](N(OC=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H33ClN4O7S/c1-19(26(34)30-12-13-38-23(17-30)16-29-9-2-3-10-29)31-11-8-25(27(31)35)32(39-18-33)40(36,37)24-7-5-20-14-22(28)6-4-21(20)15-24/h4-7,14-15,18-19,23,25H,2-3,8-13,16-17H2,1H3/t19-,23?,25-/m0/s1
InChIKeyVVELUUZZYFREOD-ZSTBOYNDSA-N
XLogP1.88
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.10
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-methyl-N-[(3R)-2-oxo-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69331766
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 10279694
2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 22017031
6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22017239
6-chloro-N-(furan-2-ylmethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22017226
6-chloro-N-(furan-2-ylmethyl)-N-[1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91500940
6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329611
6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide
CID 69329850
6-chloro-N-methyl-N-[(3R)-1-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69330839
6-chloro-N-methyl-N-[(3R)-1-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329662
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10144418
N-[1-[(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]benzamide
CID 10188847

Frequently Asked Questions

What is the IUPAC name of [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate?
The IUPAC name of [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate (CID 87675836) is [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate.
What is the SMILES notation for [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate?
The canonical SMILES for [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate is C[C@@H](C(=O)N1CCOC(CN2CCCC2)C1)N1CC[C@H](N(OC=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate?
The InChIKey is VVELUUZZYFREOD-ZSTBOYNDSA-N. The full InChI is InChI=1S/C27H33ClN4O7S/c1-19(26(34)30-12-13-38-23(17-30)16-29-9-2-3-10-29)31-11-8-25(27(31)35)32(39-18-33)40(36,37)24-7-5-20-14-22(28)6-4-21(20)15-24/h4-7,14-15,18-19,23,25H,2-3,8-13,16-17H2,1H3/t19-,23?,25-/m0/s1.
What are the key properties of [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate?
[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate has a molecular weight of 593.10 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-2-yl]pyrrolidin-3-yl]amino] formate is sourced from PubChem (CID 87675836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).