(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C68H96N12O24 — CID 171365695

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN([C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)O)C(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C68H96N12O24/c81-53(71-39-42-11-15-45(16-12-42)61(92)73-50(38-43-13-14-44-7-1-2-8-46(44)37-43)62(93)70-27-6-4-10-48(64(96)97)74-68(104)75-49(65(98)99)17-24-58(86)87)20-18-51(66(100)101)78-33-29-76(40-59(88)89)31-35-79(36-32-77(30-34-78)41-60(90)91)52(67(102)103)19-21-55(83)72-47(63(94)95)9-3-5-26-69-54(82)25-28-80-56(84)22-23-57(80)85/h1-2,7-8,13-14,22-23,37,42,45,47-52H,3-6,9-12,15-21,24-36,38-41H2,(H,69,82)(H,70,93)(H,71,81)(H,72,83)(H,73,92)(H,86,87)(H,88,89)(H,90,91)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,74,75,104)/t42?,45?,47-,48-,49-,50-,51-,52+/m0/s1
InChIKeyZPDRIHIHRATBDL-CHKBRXLHSA-N
MW1465.58 g/mol
LogP-0.82
Rot. Bonds43

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 171365695) has the molecular formula C68H96N12O24 and a molecular weight of 1465.58 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID171365695
Molecular FormulaC68H96N12O24
Molecular Weight1465.58 g/mol
Exact Mass1464.67
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN([C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)O)C(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C68H96N12O24/c81-53(71-39-42-11-15-45(16-12-42)61(92)73-50(38-43-13-14-44-7-1-2-8-46(44)37-43)62(93)70-27-6-4-10-48(64(96)97)74-68(104)75-49(65(98)99)17-24-58(86)87)20-18-51(66(100)101)78-33-29-76(40-59(88)89)31-35-79(36-32-77(30-34-78)41-60(90)91)52(67(102)103)19-21-55(83)72-47(63(94)95)9-3-5-26-69-54(82)25-28-80-56(84)22-23-57(80)85/h1-2,7-8,13-14,22-23,37,42,45,47-52H,3-6,9-12,15-21,24-36,38-41H2,(H,69,82)(H,70,93)(H,71,81)(H,72,83)(H,73,92)(H,86,87)(H,88,89)(H,90,91)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,74,75,104)/t42?,45?,47-,48-,49-,50-,51-,52+/m0/s1
InChIKeyZPDRIHIHRATBDL-CHKBRXLHSA-N
XLogP-0.82
TPSA535.37 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.58
LogP ≤ 5-0.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-[[2-[[4-[[[(2S)-2-[(6-amino-6-oxohexanoyl)amino]-6-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 175947484
2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 138664708
CID 164793588
CID 164793588
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405
(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155139279
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175744700
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175635217
(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175947479
2-[[[1-carboxy-5-[[2-[[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid
CID 162704068
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 171365695) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN([C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)O)C(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZPDRIHIHRATBDL-CHKBRXLHSA-N. The full InChI is InChI=1S/C68H96N12O24/c81-53(71-39-42-11-15-45(16-12-42)61(92)73-50(38-43-13-14-44-7-1-2-8-46(44)37-43)62(93)70-27-6-4-10-48(64(96)97)74-68(104)75-49(65(98)99)17-24-58(86)87)20-18-51(66(100)101)78-33-29-76(40-59(88)89)31-35-79(36-32-77(30-34-78)41-60(90)91)52(67(102)103)19-21-55(83)72-47(63(94)95)9-3-5-26-69-54(82)25-28-80-56(84)22-23-57(80)85/h1-2,7-8,13-14,22-23,37,42,45,47-52H,3-6,9-12,15-21,24-36,38-41H2,(H,69,82)(H,70,93)(H,71,81)(H,72,83)(H,73,92)(H,86,87)(H,88,89)(H,90,91)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,74,75,104)/t42?,45?,47-,48-,49-,50-,51-,52+/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1465.58 g/mol, XLogP of -0.82, 43 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171365695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).