disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane

C35H46N3Na2O12-3 — CID 160746325

IUPACdisodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane
SMILESC.CC[C@H](C)[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C34H47N3O12.CH4.2Na/c1-3-24(2)31(34(46)47)35(14-16-36(18-29(38)39)27(32(42)43)22-48-20-25-10-6-4-7-11-25)15-17-37(19-30(40)41)28(33(44)45)23-49-21-26-12-8-5-9-13-26;;;/h4-13,24,27-28,31H,3,14-23H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47);1H4;;/q;;2*+1/p-5/t24-,27+,28+,31-;;;/m0.../s1
InChIKeyHZZPGERRSQZNJY-RQSXSQRFSA-I
MW746.74 g/mol
LogP-10.13
Rot. Bonds26

About disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane

disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane (PubChem CID 160746325) has the molecular formula C35H46N3Na2O12-3 and a molecular weight of 746.74 g/mol. Its IUPAC name is disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane.

Molecular Properties

Compound Namedisodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane
PubChem CID160746325
Molecular FormulaC35H46N3Na2O12-3
Molecular Weight746.74 g/mol
Exact Mass746.29
IUPAC Namedisodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane
SMILESC.CC[C@H](C)[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C34H47N3O12.CH4.2Na/c1-3-24(2)31(34(46)47)35(14-16-36(18-29(38)39)27(32(42)43)22-48-20-25-10-6-4-7-11-25)15-17-37(19-30(40)41)28(33(44)45)23-49-21-26-12-8-5-9-13-26;;;/h4-13,24,27-28,31H,3,14-23H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47);1H4;;/q;;2*+1/p-5/t24-,27+,28+,31-;;;/m0.../s1
InChIKeyHZZPGERRSQZNJY-RQSXSQRFSA-I
XLogP-10.13
TPSA228.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.74
LogP ≤ 5-10.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane?
The IUPAC name of disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane (CID 160746325) is disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane.
What is the SMILES notation for disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane?
The canonical SMILES for disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane is C.CC[C@H](C)[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane?
The InChIKey is HZZPGERRSQZNJY-RQSXSQRFSA-I. The full InChI is InChI=1S/C34H47N3O12.CH4.2Na/c1-3-24(2)31(34(46)47)35(14-16-36(18-29(38)39)27(32(42)43)22-48-20-25-10-6-4-7-11-25)15-17-37(19-30(40)41)28(33(44)45)23-49-21-26-12-8-5-9-13-26;;;/h4-13,24,27-28,31H,3,14-23H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47);1H4;;/q;;2*+1/p-5/t24-,27+,28+,31-;;;/m0.../s1.
What are the key properties of disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane?
disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane has a molecular weight of 746.74 g/mol, XLogP of -10.13, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S)-2-[bis[2-[carboxylatomethyl-[(1R)-1-carboxylato-2-phenylmethoxyethyl]amino]ethyl]amino]-3-methylpentanoate;methane is sourced from PubChem (CID 160746325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).