N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide

C30H37ClN4O5S — CID 52947330

IUPACN-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCCN=C(N)N
InChIInChI=1S/C30H37ClN4O5S/c1-41-29-26(35-25(36)7-4-14-34-30(32)33)28(39-17-20-8-11-21-5-2-3-6-22(21)15-20)27(37)24(40-29)18-38-16-19-9-12-23(31)13-10-19/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28+,29+/m1/s1
InChIKeyGFAXBWFVJNZOKA-KMGUSPSJSA-N
MW601.17 g/mol
LogP3.58
Rot. Bonds13

About N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide

N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (PubChem CID 52947330) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
PubChem CID52947330
Molecular FormulaC30H37ClN4O5S
Molecular Weight601.17 g/mol
Exact Mass600.22
IUPAC NameN-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
SMILESCS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCCN=C(N)N
InChIInChI=1S/C30H37ClN4O5S/c1-41-29-26(35-25(36)7-4-14-34-30(32)33)28(39-17-20-8-11-21-5-2-3-6-22(21)15-20)27(37)24(40-29)18-38-16-19-9-12-23(31)13-10-19/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28+,29+/m1/s1
InChIKeyGFAXBWFVJNZOKA-KMGUSPSJSA-N
XLogP3.58
TPSA141.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.17
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The IUPAC name of N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide (CID 52947330) is N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide.
What is the SMILES notation for N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The canonical SMILES for N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCCN=C(N)N.
What is the InChIKey of N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
The InChIKey is GFAXBWFVJNZOKA-KMGUSPSJSA-N. The full InChI is InChI=1S/C30H37ClN4O5S/c1-41-29-26(35-25(36)7-4-14-34-30(32)33)28(39-17-20-8-11-21-5-2-3-6-22(21)15-20)27(37)24(40-29)18-38-16-19-9-12-23(31)13-10-19/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28+,29+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide?
N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide has a molecular weight of 601.17 g/mol, XLogP of 3.58, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 52947330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).