(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate

C29H40N3O11-5 — CID 59895643

IUPAC(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)C(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])C(C(=O)[O-])[C@@H](C)CC)C(Cc1ccc(O)cc1)C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C29H45N3O11/c1-5-18(3)25(28(40)41)31(16-23(34)35)13-11-30(22(27(38)39)15-20-7-9-21(33)10-8-20)12-14-32(17-24(36)37)26(29(42)43)19(4)6-2/h7-10,18-19,22,25-26,33H,5-6,11-17H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-5/t18-,19-,22?,25?,26?/m0/s1
InChIKeyDPQGHZDYEFMLMG-CRHKZNGTSA-I
MW606.65 g/mol
LogP-5.21
Rot. Bonds22

About (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate

(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate (PubChem CID 59895643) has the molecular formula C29H40N3O11-5 and a molecular weight of 606.65 g/mol. Its IUPAC name is (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate
PubChem CID59895643
Molecular FormulaC29H40N3O11-5
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)C(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])C(C(=O)[O-])[C@@H](C)CC)C(Cc1ccc(O)cc1)C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C29H45N3O11/c1-5-18(3)25(28(40)41)31(16-23(34)35)13-11-30(22(27(38)39)15-20-7-9-21(33)10-8-20)12-14-32(17-24(36)37)26(29(42)43)19(4)6-2/h7-10,18-19,22,25-26,33H,5-6,11-17H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-5/t18-,19-,22?,25?,26?/m0/s1
InChIKeyDPQGHZDYEFMLMG-CRHKZNGTSA-I
XLogP-5.21
TPSA230.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 5-5.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane
CID 160746325
[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate
CID 155773814
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 162174069
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
cesium 3-(4-hydroxyphenyl)-2-methoxypropanoate
CID 87864790
(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide
CID 174387230
[(3R,4S,7R)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001195
[(3R,4S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2S)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001155
[(3S,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3R,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001176
[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001163
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
CID 116552817

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate?
The IUPAC name of (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate (CID 59895643) is (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate.
What is the SMILES notation for (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate?
The canonical SMILES for (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate is CC[C@H](C)C(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])C(C(=O)[O-])[C@@H](C)CC)C(Cc1ccc(O)cc1)C(=O)[O-])CC(=O)[O-].
What is the InChIKey of (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate?
The InChIKey is DPQGHZDYEFMLMG-CRHKZNGTSA-I. The full InChI is InChI=1S/C29H45N3O11/c1-5-18(3)25(28(40)41)31(16-23(34)35)13-11-30(22(27(38)39)15-20-7-9-21(33)10-8-20)12-14-32(17-24(36)37)26(29(42)43)19(4)6-2/h7-10,18-19,22,25-26,33H,5-6,11-17H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-5/t18-,19-,22?,25?,26?/m0/s1.
What are the key properties of (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate?
(3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate has a molecular weight of 606.65 g/mol, XLogP of -5.21, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[[1-carboxylato-2-(4-hydroxyphenyl)ethyl]-[2-[carboxylatomethyl-[(2S)-1-carboxylato-2-methylbutyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]-3-methylpentanoate is sourced from PubChem (CID 59895643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).