methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

C29H42N6O6S — CID 166454870

IUPACmethyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)/C(SN)=C(\C)N)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C29H42N6O6S/c1-17-14-19-8-6-9-20(15-19)25(17)34-23(36)16-35-13-7-11-22(29(35)40)33-27(38)21(10-4-5-12-24(37)41-3)32-28(39)26(42-31)18(2)30/h5,7,11-13,17,19-21,25H,4,6,8-10,14-16,30-31H2,1-3H3,(H,32,39)(H,33,38)(H,34,36)/b12-5+,26-18-/t17?,19?,20?,21-,25?/m0/s1
InChIKeyUZOXCZHHHBVZPX-BHQZDUHBSA-N
MW602.76 g/mol
LogP1.91
Rot. Bonds12

About methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 166454870) has the molecular formula C29H42N6O6S and a molecular weight of 602.76 g/mol. Its IUPAC name is methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID166454870
Molecular FormulaC29H42N6O6S
Molecular Weight602.76 g/mol
Exact Mass602.29
IUPAC Namemethyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)/C(SN)=C(\C)N)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C29H42N6O6S/c1-17-14-19-8-6-9-20(15-19)25(17)34-23(36)16-35-13-7-11-22(29(35)40)33-27(38)21(10-4-5-12-24(37)41-3)32-28(39)26(42-31)18(2)30/h5,7,11-13,17,19-21,25H,4,6,8-10,14-16,30-31H2,1-3H3,(H,32,39)(H,33,38)(H,34,36)/b12-5+,26-18-/t17?,19?,20?,21-,25?/m0/s1
InChIKeyUZOXCZHHHBVZPX-BHQZDUHBSA-N
XLogP1.91
TPSA187.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.76
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 166454870) is methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)/C(SN)=C(\C)N)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O.
What is the InChIKey of methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is UZOXCZHHHBVZPX-BHQZDUHBSA-N. The full InChI is InChI=1S/C29H42N6O6S/c1-17-14-19-8-6-9-20(15-19)25(17)34-23(36)16-35-13-7-11-22(29(35)40)33-27(38)21(10-4-5-12-24(37)41-3)32-28(39)26(42-31)18(2)30/h5,7,11-13,17,19-21,25H,4,6,8-10,14-16,30-31H2,1-3H3,(H,32,39)(H,33,38)(H,34,36)/b12-5+,26-18-/t17?,19?,20?,21-,25?/m0/s1.
What are the key properties of methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 602.76 g/mol, XLogP of 1.91, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).