(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C35H43N4O14P — CID 126693667

IUPAC(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCC[C@H](NC(=O)CC[C@@H](NC(=O)CCCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H43N4O14P/c40-29(11-5-6-12-31(42)39-21-24-9-2-1-7-22(24)13-14-23-8-3-4-10-28(23)39)36-25(33(45)46)15-17-30(41)37-26(34(47)48)19-20-53-54(51,52)38-27(35(49)50)16-18-32(43)44/h1-4,7-10,13-14,25-27H,5-6,11-12,15-21H2,(H,36,40)(H,37,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,38,51,52)/b14-13-/t25-,26+,27+/m1/s1
InChIKeyIIDBIZAJEMBKEQ-OJDUVCSHSA-N
MW774.72 g/mol
LogP2.60
Rot. Bonds22

About (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 126693667) has the molecular formula C35H43N4O14P and a molecular weight of 774.72 g/mol. Its IUPAC name is (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID126693667
Molecular FormulaC35H43N4O14P
Molecular Weight774.72 g/mol
Exact Mass774.25
IUPAC Name(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCC[C@H](NC(=O)CC[C@@H](NC(=O)CCCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H43N4O14P/c40-29(11-5-6-12-31(42)39-21-24-9-2-1-7-22(24)13-14-23-8-3-4-10-28(23)39)36-25(33(45)46)15-17-30(41)37-26(34(47)48)19-20-53-54(51,52)38-27(35(49)50)16-18-32(43)44/h1-4,7-10,13-14,25-27H,5-6,11-12,15-21H2,(H,36,40)(H,37,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,38,51,52)/b14-13-/t25-,26+,27+/m1/s1
InChIKeyIIDBIZAJEMBKEQ-OJDUVCSHSA-N
XLogP2.60
TPSA286.27 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.72
LogP ≤ 52.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[[(3S)-3-[[(4R)-4-[3-[2-[2-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxy-phosphanylidene-λ5-phosphanyl]amino]pentanedioic acid
CID 137380840
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138475725
2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 168792982
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 130426538
2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 166942028
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 126693667) is (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OCC[C@H](NC(=O)CC[C@@H](NC(=O)CCCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is IIDBIZAJEMBKEQ-OJDUVCSHSA-N. The full InChI is InChI=1S/C35H43N4O14P/c40-29(11-5-6-12-31(42)39-21-24-9-2-1-7-22(24)13-14-23-8-3-4-10-28(23)39)36-25(33(45)46)15-17-30(41)37-26(34(47)48)19-20-53-54(51,52)38-27(35(49)50)16-18-32(43)44/h1-4,7-10,13-14,25-27H,5-6,11-12,15-21H2,(H,36,40)(H,37,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,38,51,52)/b14-13-/t25-,26+,27+/m1/s1.
What are the key properties of (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 774.72 g/mol, XLogP of 2.60, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 126693667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).