(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid

C43H47N3O7S2 — CID 22941566

IUPAC(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CNc1ccc2c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)cccc2c1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H47N3O7S2/c1-42(2,3)53-41(50)45-35(29-54-43(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33)28-44-34-23-24-36-30(27-34)15-14-22-37(36)39(47)46-38(40(48)49)25-26-55(4,51)52/h5-24,27,35,38,44H,25-26,28-29H2,1-4H3,(H,45,50)(H,46,47)(H,48,49)/t35-,38+/m1/s1
InChIKeyHMSAYDPTLBXYEV-UXMGRTHOSA-N
MW782.00 g/mol
LogP7.49
Rot. Bonds16

About (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 22941566) has the molecular formula C43H47N3O7S2 and a molecular weight of 782.00 g/mol. Its IUPAC name is (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID22941566
Molecular FormulaC43H47N3O7S2
Molecular Weight782.00 g/mol
Exact Mass781.29
IUPAC Name(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CNc1ccc2c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)cccc2c1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H47N3O7S2/c1-42(2,3)53-41(50)45-35(29-54-43(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33)28-44-34-23-24-36-30(27-34)15-14-22-37(36)39(47)46-38(40(48)49)25-26-55(4,51)52/h5-24,27,35,38,44H,25-26,28-29H2,1-4H3,(H,45,50)(H,46,47)(H,48,49)/t35-,38+/m1/s1
InChIKeyHMSAYDPTLBXYEV-UXMGRTHOSA-N
XLogP7.49
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.00
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid (CID 22941566) is (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid is CC(C)(C)OC(=O)N[C@H](CNc1ccc2c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)cccc2c1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is HMSAYDPTLBXYEV-UXMGRTHOSA-N. The full InChI is InChI=1S/C43H47N3O7S2/c1-42(2,3)53-41(50)45-35(29-54-43(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33)28-44-34-23-24-36-30(27-34)15-14-22-37(36)39(47)46-38(40(48)49)25-26-55(4,51)52/h5-24,27,35,38,44H,25-26,28-29H2,1-4H3,(H,45,50)(H,46,47)(H,48,49)/t35-,38+/m1/s1.
What are the key properties of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 782.00 g/mol, XLogP of 7.49, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 22941566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).