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

C47H70N8O11 — CID 169492453

IUPAC(2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESCC(C)C/C=C/C=C\c1ccccc1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C47H70N8O11/c1-25(2)16-12-11-13-17-31-18-14-15-19-32(31)20-21-36(56)50-30(10)40(57)53-35-24-66-47(65)39(29(9)46(63)64)55-42(59)34(23-49-44(61)37(48)27(5)6)52-45(62)38(28(7)8)54-41(58)33(22-26(3)4)51-43(35)60/h11-15,17-21,25-30,33-35,37-39H,16,22-24,48H2,1-10H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b12-11+,17-13-,21-20+/t29-,30+,33+,34-,35+,37-,38-,39-/m0/s1
InChIKeyJMSMUKSEAVWMLS-NRIHHCDJSA-N
MW923.12 g/mol
LogP1.32
Rot. Bonds18

About (2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 169492453) has the molecular formula C47H70N8O11 and a molecular weight of 923.12 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 CID169492453
Molecular FormulaC47H70N8O11
Molecular Weight923.12 g/mol
Exact Mass922.52
IUPAC Name(2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESCC(C)C/C=C/C=C\c1ccccc1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C47H70N8O11/c1-25(2)16-12-11-13-17-31-18-14-15-19-32(31)20-21-36(56)50-30(10)40(57)53-35-24-66-47(65)39(29(9)46(63)64)55-42(59)34(23-49-44(61)37(48)27(5)6)52-45(62)38(28(7)8)54-41(58)33(22-26(3)4)51-43(35)60/h11-15,17-21,25-30,33-35,37-39H,16,22-24,48H2,1-10H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b12-11+,17-13-,21-20+/t29-,30+,33+,34-,35+,37-,38-,39-/m0/s1
InChIKeyJMSMUKSEAVWMLS-NRIHHCDJSA-N
XLogP1.32
TPSA293.32 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.12
LogP ≤ 51.32
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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 169492453) is (2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 CC(C)C/C=C/C=C\c1ccccc1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)[C@@H](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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 JMSMUKSEAVWMLS-NRIHHCDJSA-N. The full InChI is InChI=1S/C47H70N8O11/c1-25(2)16-12-11-13-17-31-18-14-15-19-32(31)20-21-36(56)50-30(10)40(57)53-35-24-66-47(65)39(29(9)46(63)64)55-42(59)34(23-49-44(61)37(48)27(5)6)52-45(62)38(28(7)8)54-41(58)33(22-26(3)4)51-43(35)60/h11-15,17-21,25-30,33-35,37-39H,16,22-24,48H2,1-10H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b12-11+,17-13-,21-20+/t29-,30+,33+,34-,35+,37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 923.12 g/mol, XLogP of 1.32, 18 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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-15-[[(2R)-2-[[(E)-3-[2-[(1Z,3E)-6-methylhepta-1,3-dienyl]phenyl]prop-2-enoyl]amino]propanoyl]amino]-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 169492453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).