N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide

C29H39Cl2N3O3S — CID 129154014

IUPACN-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
SMILESC=CC[C@@]1(C)C[C@H](c2cncc(Cl)c2)[C@@H](C(=C)/C=C\C(Cl)=C\C)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C29H39Cl2N3O3S/c1-7-14-29(5)16-26(21-15-23(31)18-32-17-21)27(20(4)10-11-22(30)8-2)34(28(29)35)24(9-3)19-33(6)38(36,37)25-12-13-25/h7-8,10-11,15,17-18,24-27H,1,4,9,12-14,16,19H2,2-3,5-6H3/b11-10-,22-8-/t24-,26+,27+,29-/m0/s1
InChIKeyYTSNEQGMNAYGAH-BECVBUKJSA-N
MW580.62 g/mol
LogP6.46
Rot. Bonds12

About N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide

N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide (PubChem CID 129154014) has the molecular formula C29H39Cl2N3O3S and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
PubChem CID129154014
Molecular FormulaC29H39Cl2N3O3S
Molecular Weight580.62 g/mol
Exact Mass579.21
IUPAC NameN-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
SMILESC=CC[C@@]1(C)C[C@H](c2cncc(Cl)c2)[C@@H](C(=C)/C=C\C(Cl)=C\C)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C29H39Cl2N3O3S/c1-7-14-29(5)16-26(21-15-23(31)18-32-17-21)27(20(4)10-11-22(30)8-2)34(28(29)35)24(9-3)19-33(6)38(36,37)25-12-13-25/h7-8,10-11,15,17-18,24-27H,1,4,9,12-14,16,19H2,2-3,5-6H3/b11-10-,22-8-/t24-,26+,27+,29-/m0/s1
InChIKeyYTSNEQGMNAYGAH-BECVBUKJSA-N
XLogP6.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?
The IUPAC name of N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide (CID 129154014) is N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide is C=CC[C@@]1(C)C[C@H](c2cncc(Cl)c2)[C@@H](C(=C)/C=C\C(Cl)=C\C)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O.
What is the InChIKey of N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?
The InChIKey is YTSNEQGMNAYGAH-BECVBUKJSA-N. The full InChI is InChI=1S/C29H39Cl2N3O3S/c1-7-14-29(5)16-26(21-15-23(31)18-32-17-21)27(20(4)10-11-22(30)8-2)34(28(29)35)24(9-3)19-33(6)38(36,37)25-12-13-25/h7-8,10-11,15,17-18,24-27H,1,4,9,12-14,16,19H2,2-3,5-6H3/b11-10-,22-8-/t24-,26+,27+,29-/m0/s1.
What are the key properties of N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?
N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide has a molecular weight of 580.62 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S,5R,6S)-6-[(3Z,5Z)-5-chlorohepta-1,3,5-trien-2-yl]-5-(5-chloro-3-pyridinyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 129154014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).