(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid

C69H97N7O25 — CID 165036174

IUPAC(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid
SMILESO=C(O)CC[C@H](CC(=O)CC(CCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)Cc1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIInChI=1S/C69H97N7O25/c77-52(35-50(69(100)101)17-21-60(84)85)34-49(68(98)99)8-2-1-3-9-55(78)53(18-22-61(86)87)71-66(96)48(16-20-59(82)83)36-57(80)54(19-23-62(88)89)72-67(97)51(33-44-12-13-45-6-4-5-7-47(45)32-44)37-56(79)46-14-10-43(11-15-46)38-70-58(81)39-73-24-26-74(40-63(90)91)28-30-76(42-65(94)95)31-29-75(27-25-73)41-64(92)93/h4-7,12-13,32,43,46,48-51,53-54H,1-3,8-11,14-31,33-42H2,(H,70,81)(H,71,96)(H,72,97)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,98,99)(H,100,101)/t43?,46?,48-,49?,50-,51-,53+,54+/m1/s1
InChIKeyCERIECUDMKTXRR-MOOFOCFMSA-N
MW1424.56 g/mol
LogP2.63
Rot. Bonds47

About (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid

(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid (PubChem CID 165036174) has the molecular formula C69H97N7O25 and a molecular weight of 1424.56 g/mol. Its IUPAC name is (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid.

Molecular Properties

Compound Name(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid
PubChem CID165036174
Molecular FormulaC69H97N7O25
Molecular Weight1424.56 g/mol
Exact Mass1423.65
IUPAC Name(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid
SMILESO=C(O)CC[C@H](CC(=O)CC(CCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)Cc1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIInChI=1S/C69H97N7O25/c77-52(35-50(69(100)101)17-21-60(84)85)34-49(68(98)99)8-2-1-3-9-55(78)53(18-22-61(86)87)71-66(96)48(16-20-59(82)83)36-57(80)54(19-23-62(88)89)72-67(97)51(33-44-12-13-45-6-4-5-7-47(45)32-44)37-56(79)46-14-10-43(11-15-46)38-70-58(81)39-73-24-26-74(40-63(90)91)28-30-76(42-65(94)95)31-29-75(27-25-73)41-64(92)93/h4-7,12-13,32,43,46,48-51,53-54H,1-3,8-11,14-31,33-42H2,(H,70,81)(H,71,96)(H,72,97)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,98,99)(H,100,101)/t43?,46?,48-,49?,50-,51-,53+,54+/m1/s1
InChIKeyCERIECUDMKTXRR-MOOFOCFMSA-N
XLogP2.63
TPSA504.24 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds47
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.56
LogP ≤ 52.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid?
The IUPAC name of (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid (CID 165036174) is (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid.
What is the SMILES notation for (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid?
The canonical SMILES for (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid is O=C(O)CC[C@H](CC(=O)CC(CCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)Cc1ccc2ccccc2c1)C(=O)O)C(=O)O.
What is the InChIKey of (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid?
The InChIKey is CERIECUDMKTXRR-MOOFOCFMSA-N. The full InChI is InChI=1S/C69H97N7O25/c77-52(35-50(69(100)101)17-21-60(84)85)34-49(68(98)99)8-2-1-3-9-55(78)53(18-22-61(86)87)71-66(96)48(16-20-59(82)83)36-57(80)54(19-23-62(88)89)72-67(97)51(33-44-12-13-45-6-4-5-7-47(45)32-44)37-56(79)46-14-10-43(11-15-46)38-70-58(81)39-73-24-26-74(40-63(90)91)28-30-76(42-65(94)95)31-29-75(27-25-73)41-64(92)93/h4-7,12-13,32,43,46,48-51,53-54H,1-3,8-11,14-31,33-42H2,(H,70,81)(H,71,96)(H,72,97)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,98,99)(H,100,101)/t43?,46?,48-,49?,50-,51-,53+,54+/m1/s1.
What are the key properties of (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid?
(3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid has a molecular weight of 1424.56 g/mol, XLogP of 2.63, 47 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,14S)-14-[[(2R,5S)-7-carboxy-2-(2-carboxyethyl)-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-4-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexyl]butanoyl]amino]-4-oxoheptanoyl]amino]-5,13-dioxohexadecane-1,3,7,16-tetracarboxylic acid is sourced from PubChem (CID 165036174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).