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

C46H65N5O19P2 — CID 137380840

IUPAC2-[[[(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
SMILES[H]P=P(O)(NC(CCC(=O)O)C(=O)O)OCC[C@H](NC(=O)CC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(=O)O)C(=O)O
InChIInChI=1S/C46H65N5O19P2/c52-39(47-19-15-42(55)51-31-34-7-2-1-5-32(34)9-10-33-6-3-4-8-38(33)51)17-20-65-23-25-67-27-29-69-30-28-68-26-24-66-21-18-41(54)48-35(44(58)59)11-13-40(53)49-36(45(60)61)16-22-70-72(64,71)50-37(46(62)63)12-14-43(56)57/h1-10,35-37,50,64,71H,11-31H2,(H,47,52)(H,48,54)(H,49,53)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b10-9-/t35-,36+,37?,72?/m1/s1
InChIKeyBKEAMTOIJIBOPQ-ZZQKMVFDSA-N
MW1053.99 g/mol
LogP2.12
Rot. Bonds38

About 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

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 (PubChem CID 137380840) has the molecular formula C46H65N5O19P2 and a molecular weight of 1053.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[[(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
PubChem CID137380840
Molecular FormulaC46H65N5O19P2
Molecular Weight1053.99 g/mol
Exact Mass1053.37
IUPAC Name2-[[[(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
SMILES[H]P=P(O)(NC(CCC(=O)O)C(=O)O)OCC[C@H](NC(=O)CC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(=O)O)C(=O)O
InChIInChI=1S/C46H65N5O19P2/c52-39(47-19-15-42(55)51-31-34-7-2-1-5-32(34)9-10-33-6-3-4-8-38(33)51)17-20-65-23-25-67-27-29-69-30-28-68-26-24-66-21-18-41(54)48-35(44(58)59)11-13-40(53)49-36(45(60)61)16-22-70-72(64,71)50-37(46(62)63)12-14-43(56)57/h1-10,35-37,50,64,71H,11-31H2,(H,47,52)(H,48,54)(H,49,53)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b10-9-/t35-,36+,37?,72?/m1/s1
InChIKeyBKEAMTOIJIBOPQ-ZZQKMVFDSA-N
XLogP2.12
TPSA344.45 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.99
LogP ≤ 52.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
CID 142450263
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
3-[[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]methoxy]butanoic acid
CID 155305892
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
N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 176682037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]P=P(O)(NC(CCC(=O)O)C(=O)O)OCC[C@H](NC(=O)CC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is BKEAMTOIJIBOPQ-ZZQKMVFDSA-N. The full InChI is InChI=1S/C46H65N5O19P2/c52-39(47-19-15-42(55)51-31-34-7-2-1-5-32(34)9-10-33-6-3-4-8-38(33)51)17-20-65-23-25-67-27-29-69-30-28-68-26-24-66-21-18-41(54)48-35(44(58)59)11-13-40(53)49-36(45(60)61)16-22-70-72(64,71)50-37(46(62)63)12-14-43(56)57/h1-10,35-37,50,64,71H,11-31H2,(H,47,52)(H,48,54)(H,49,53)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b10-9-/t35-,36+,37?,72?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1053.99 g/mol, XLogP of 2.12, 38 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137380840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).