(2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid (PubChem CID 42644322) has the molecular formula C72H87N7O31S3 and a molecular weight of 1642.71 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name	(2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid
PubChem CID	42644322
Molecular Formula	C72H87N7O31S3
Molecular Weight	1642.71 g/mol
Exact Mass	1641.46
IUPAC Name	(2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid
SMILES	C[C@@H]1O[C@@H](OC2CC(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC(CC(=O)NCCNC(=O)COCCOCC(=O)Nc3ccc(-c4ccc(C(=O)Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)cc4)cc3)C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C72H87N7O31S3/c1-37-60(85)62(87)63(88)70(106-37)108-51-29-46(76-68(90)50-32-56(82)79-72(93)78-50)25-44(64(51)110-71-66(105-34-39-10-6-3-7-11-39)65(61(86)53(33-80)109-71)107-52(69(91)92)24-38-8-4-2-5-9-38)28-55(81)73-20-21-74-57(83)35-103-22-23-104-36-58(84)75-45-18-16-41(17-19-45)40-12-14-42(15-13-40)67(89)77-49-30-47(111(94,95)96)26-43-27-48(112(97,98)99)31-54(59(43)49)113(100,101)102/h3,6-7,10-19,26-27,30-32,37-38,44,46,51-53,60-66,70-71,80,85-88H,2,4-5,8-9,20-25,28-29,33-36H2,1H3,(H,73,81)(H,74,83)(H,75,84)(H,76,90)(H,77,89)(H,91,92)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H2,78,79,82,93)/t37-,44?,46?,51?,52-,53+,60+,61-,62+,63-,64?,65-,66+,70-,71-/m0/s1
InChIKey	BZJQRCGRCKMNCH-RDBRNRPSSA-N
XLogP	0.75
TPSA	586.62 Å²
H-Bond Donors	16
H-Bond Acceptors	27
Rotatable Bonds	34
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.71
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid?

The IUPAC name of (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid (CID 42644322) is (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid?

The canonical SMILES for (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid is C[C@@H]1O[C@@H](OC2CC(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CC(CC(=O)NCCNC(=O)COCCOCC(=O)Nc3ccc(-c4ccc(C(=O)Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)cc4)cc3)C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid?

The InChIKey is BZJQRCGRCKMNCH-RDBRNRPSSA-N. The full InChI is InChI=1S/C72H87N7O31S3/c1-37-60(85)62(87)63(88)70(106-37)108-51-29-46(76-68(90)50-32-56(82)79-72(93)78-50)25-44(64(51)110-71-66(105-34-39-10-6-3-7-11-39)65(61(86)53(33-80)109-71)107-52(69(91)92)24-38-8-4-2-5-9-38)28-55(81)73-20-21-74-57(83)35-103-22-23-104-36-58(84)75-45-18-16-41(17-19-45)40-12-14-42(15-13-40)67(89)77-49-30-47(111(94,95)96)26-43-27-48(112(97,98)99)31-54(59(43)49)113(100,101)102/h3,6-7,10-19,26-27,30-32,37-38,44,46,51-53,60-66,70-71,80,85-88H,2,4-5,8-9,20-25,28-29,33-36H2,1H3,(H,73,81)(H,74,83)(H,75,84)(H,76,90)(H,77,89)(H,91,92)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H2,78,79,82,93)/t37-,44?,46?,51?,52-,53+,60+,61-,62+,63-,64?,65-,66+,70-,71-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid?

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[2-oxo-2-[2-[[2-[2-[2-oxo-2-[4-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylamino]ethyl]-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 42644322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).