(2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

C30H35N3O5 — CID 44571563

IUPAC(2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCC(CO)CC2)c(C)c1
InChIInChI=1S/C30H35N3O5/c1-17-12-18(2)26(19(3)13-17)33-30(38)31-25-15-23-7-5-4-6-22(23)14-24(25)28(35)32-27(29(36)37)21-10-8-20(16-34)9-11-21/h4-7,12-15,20-21,27,34H,8-11,16H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,38)/t20?,21?,27-/m0/s1
InChIKeyXJCCBRZZXRQADD-HTLZXYJSSA-N
MW517.63 g/mol
LogP5.39
Rot. Bonds7

About (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

(2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 44571563) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
PubChem CID44571563
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name(2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCC(CO)CC2)c(C)c1
InChIInChI=1S/C30H35N3O5/c1-17-12-18(2)26(19(3)13-17)33-30(38)31-25-15-23-7-5-4-6-22(23)14-24(25)28(35)32-27(29(36)37)21-10-8-20(16-34)9-11-21/h4-7,12-15,20-21,27,34H,8-11,16H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,38)/t20?,21?,27-/m0/s1
InChIKeyXJCCBRZZXRQADD-HTLZXYJSSA-N
XLogP5.39
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (CID 44571563) is (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCC(CO)CC2)c(C)c1.
What is the InChIKey of (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is XJCCBRZZXRQADD-HTLZXYJSSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-17-12-18(2)26(19(3)13-17)33-30(38)31-25-15-23-7-5-4-6-22(23)14-24(25)28(35)32-27(29(36)37)21-10-8-20(16-34)9-11-21/h4-7,12-15,20-21,27,34H,8-11,16H2,1-3H3,(H,32,35)(H,36,37)(H2,31,33,38)/t20?,21?,27-/m0/s1.
What are the key properties of (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
(2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 517.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(hydroxymethyl)cyclohexyl]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 44571563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).