(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C50H68N10O22 — CID 89007077

IUPAC(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C50H68N10O22/c61-37(51-17-18-52-38(62)15-12-33(48(78)79)56-50(82)57-34(49(80)81)13-16-40(64)65)14-11-32(47(76)77)54-46(75)36(24-31-9-5-2-6-10-31)55-45(74)35(23-30-7-3-1-4-8-30)53-39(63)25-59(27-42(68)69)21-19-58(26-41(66)67)20-22-60(28-43(70)71)29-44(72)73/h1-10,32-36H,11-29H2,(H,51,61)(H,52,62)(H,53,63)(H,54,75)(H,55,74)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,56,57,82)/t32-,33+,34+,35?,36?/m1/s1
InChIKeyYAINAFMGMIEZNO-UHISFYLQSA-N
MW1161.14 g/mol
LogP-3.88
Rot. Bonds42

About (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 89007077) has the molecular formula C50H68N10O22 and a molecular weight of 1161.14 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID89007077
Molecular FormulaC50H68N10O22
Molecular Weight1161.14 g/mol
Exact Mass1160.45
IUPAC Name(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C50H68N10O22/c61-37(51-17-18-52-38(62)15-12-33(48(78)79)56-50(82)57-34(49(80)81)13-16-40(64)65)14-11-32(47(76)77)54-46(75)36(24-31-9-5-2-6-10-31)55-45(74)35(23-30-7-3-1-4-8-30)53-39(63)25-59(27-42(68)69)21-19-58(26-41(66)67)20-22-60(28-43(70)71)29-44(72)73/h1-10,32-36H,11-29H2,(H,51,61)(H,52,62)(H,53,63)(H,54,75)(H,55,74)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,56,57,82)/t32-,33+,34+,35?,36?/m1/s1
InChIKeyYAINAFMGMIEZNO-UHISFYLQSA-N
XLogP-3.88
TPSA494.75 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.14
LogP ≤ 5-3.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 99676698
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 146514509
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 146631795
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
(2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 59222896
2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 176729068
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 89007077) is (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is YAINAFMGMIEZNO-UHISFYLQSA-N. The full InChI is InChI=1S/C50H68N10O22/c61-37(51-17-18-52-38(62)15-12-33(48(78)79)56-50(82)57-34(49(80)81)13-16-40(64)65)14-11-32(47(76)77)54-46(75)36(24-31-9-5-2-6-10-31)55-45(74)35(23-30-7-3-1-4-8-30)53-39(63)25-59(27-42(68)69)21-19-58(26-41(66)67)20-22-60(28-43(70)71)29-44(72)73/h1-10,32-36H,11-29H2,(H,51,61)(H,52,62)(H,53,63)(H,54,75)(H,55,74)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,56,57,82)/t32-,33+,34+,35?,36?/m1/s1.
What are the key properties of (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1161.14 g/mol, XLogP of -3.88, 42 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89007077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).