(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid

C46H66N8O11 — CID 164628386

IUPAC(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESC/C=C/C=C/C=C/c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C46H66N8O11/c1-10-11-12-13-14-17-30-18-15-16-19-31(30)20-21-35(55)49-29(9)39(56)52-34-24-65-46(64)38(28(8)45(62)63)54-41(58)33(23-48-43(60)36(47)26(4)5)51-44(61)37(27(6)7)53-40(57)32(22-25(2)3)50-42(34)59/h10-21,25-29,32-34,36-38H,22-24,47H2,1-9H3,(H,48,60)(H,49,55)(H,50,59)(H,51,61)(H,52,56)(H,53,57)(H,54,58)(H,62,63)/b11-10+,13-12+,17-14+,21-20+/t28-,29?,32+,33-,34+,36?,37-,38-/m0/s1
InChIKeyFEQIUJALGSIAAW-MXWSEIOOSA-N
MW907.08 g/mol
LogP0.85
Rot. Bonds17

About (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid

(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid (PubChem CID 164628386) has the molecular formula C46H66N8O11 and a molecular weight of 907.08 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
PubChem CID164628386
Molecular FormulaC46H66N8O11
Molecular Weight907.08 g/mol
Exact Mass906.49
IUPAC Name(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESC/C=C/C=C/C=C/c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C46H66N8O11/c1-10-11-12-13-14-17-30-18-15-16-19-31(30)20-21-35(55)49-29(9)39(56)52-34-24-65-46(64)38(28(8)45(62)63)54-41(58)33(23-48-43(60)36(47)26(4)5)51-44(61)37(27(6)7)53-40(57)32(22-25(2)3)50-42(34)59/h10-21,25-29,32-34,36-38H,22-24,47H2,1-9H3,(H,48,60)(H,49,55)(H,50,59)(H,51,61)(H,52,56)(H,53,57)(H,54,58)(H,62,63)/b11-10+,13-12+,17-14+,21-20+/t28-,29?,32+,33-,34+,36?,37-,38-/m0/s1
InChIKeyFEQIUJALGSIAAW-MXWSEIOOSA-N
XLogP0.85
TPSA293.32 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.08
LogP ≤ 50.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid (CID 164628386) is (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid is C/C=C/C=C/C=C/c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O.
What is the InChIKey of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The InChIKey is FEQIUJALGSIAAW-MXWSEIOOSA-N. The full InChI is InChI=1S/C46H66N8O11/c1-10-11-12-13-14-17-30-18-15-16-19-31(30)20-21-35(55)49-29(9)39(56)52-34-24-65-46(64)38(28(8)45(62)63)54-41(58)33(23-48-43(60)36(47)26(4)5)51-44(61)37(27(6)7)53-40(57)32(22-25(2)3)50-42(34)59/h10-21,25-29,32-34,36-38H,22-24,47H2,1-9H3,(H,48,60)(H,49,55)(H,50,59)(H,51,61)(H,52,56)(H,53,57)(H,54,58)(H,62,63)/b11-10+,13-12+,17-14+,21-20+/t28-,29?,32+,33-,34+,36?,37-,38-/m0/s1.
What are the key properties of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid has a molecular weight of 907.08 g/mol, XLogP of 0.85, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-15-[2-[[(E)-3-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid is sourced from PubChem (CID 164628386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).