[(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate

C48H69N7O11S — CID 90092730

IUPAC[(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate
SMILESC#CCNC(=O)CCC(=O)NC(C)(COS(C)(=O)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1
InChIInChI=1S/C48H69N7O11S/c1-8-23-49-41(56)21-22-42(57)54-48(6,32-66-67(7,63)64)44(59)38(28-33(2)3)51-47(62)40(30-36-17-13-10-14-18-36)53-46(61)39(29-34(4)5)52-45(60)37(20-19-35-15-11-9-12-16-35)50-43(58)31-55-24-26-65-27-25-55/h1,9-18,33-34,37-40H,19-32H2,2-7H3,(H,49,56)(H,50,58)(H,51,62)(H,52,60)(H,53,61)(H,54,57)/t37-,38-,39-,40-,48?/m0/s1
InChIKeyZWPFHLPMDKEPOX-FNXLFUGJSA-N
MW952.18 g/mol
LogP1.18
Rot. Bonds28

About [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate

[(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate (PubChem CID 90092730) has the molecular formula C48H69N7O11S and a molecular weight of 952.18 g/mol. Its IUPAC name is [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate
PubChem CID90092730
Molecular FormulaC48H69N7O11S
Molecular Weight952.18 g/mol
Exact Mass951.48
IUPAC Name[(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate
SMILESC#CCNC(=O)CCC(=O)NC(C)(COS(C)(=O)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1
InChIInChI=1S/C48H69N7O11S/c1-8-23-49-41(56)21-22-42(57)54-48(6,32-66-67(7,63)64)44(59)38(28-33(2)3)51-47(62)40(30-36-17-13-10-14-18-36)53-46(61)39(29-34(4)5)52-45(60)37(20-19-35-15-11-9-12-16-35)50-43(58)31-55-24-26-65-27-25-55/h1,9-18,33-34,37-40H,19-32H2,2-7H3,(H,49,56)(H,50,58)(H,51,62)(H,52,60)(H,53,61)(H,54,57)/t37-,38-,39-,40-,48?/m0/s1
InChIKeyZWPFHLPMDKEPOX-FNXLFUGJSA-N
XLogP1.18
TPSA247.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.18
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate?
The IUPAC name of [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate (CID 90092730) is [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate.
What is the SMILES notation for [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate?
The canonical SMILES for [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate is C#CCNC(=O)CCC(=O)NC(C)(COS(C)(=O)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1.
What is the InChIKey of [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate?
The InChIKey is ZWPFHLPMDKEPOX-FNXLFUGJSA-N. The full InChI is InChI=1S/C48H69N7O11S/c1-8-23-49-41(56)21-22-42(57)54-48(6,32-66-67(7,63)64)44(59)38(28-33(2)3)51-47(62)40(30-36-17-13-10-14-18-36)53-46(61)39(29-34(4)5)52-45(60)37(20-19-35-15-11-9-12-16-35)50-43(58)31-55-24-26-65-27-25-55/h1,9-18,33-34,37-40H,19-32H2,2-7H3,(H,49,56)(H,50,58)(H,51,62)(H,52,60)(H,53,61)(H,54,57)/t37-,38-,39-,40-,48?/m0/s1.
What are the key properties of [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate?
[(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate has a molecular weight of 952.18 g/mol, XLogP of 1.18, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxo-2-[[4-oxo-4-(prop-2-ynylamino)butanoyl]amino]heptyl] methanesulfonate is sourced from PubChem (CID 90092730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).