S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride

C26H40ClN5O6S2 — CID 129277421

IUPACS-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride
SMILESCC(C)C(N)C(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)O1.Cl
InChIInChI=1S/C26H39N5O6S2.ClH/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16;/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33);1H/b9-7+;/t16-,20?,21+;/m1./s1
InChIKeyBGDDCQFFBRHZTO-ZRPSZTMGSA-N
MW618.22 g/mol
LogP2.34
Rot. Bonds7

About S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride

S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride (PubChem CID 129277421) has the molecular formula C26H40ClN5O6S2 and a molecular weight of 618.22 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride.

Molecular Properties

Compound NameS-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride
PubChem CID129277421
Molecular FormulaC26H40ClN5O6S2
Molecular Weight618.22 g/mol
Exact Mass617.21
IUPAC NameS-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride
SMILESCC(C)C(N)C(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)O1.Cl
InChIInChI=1S/C26H39N5O6S2.ClH/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16;/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33);1H/b9-7+;/t16-,20?,21+;/m1./s1
InChIKeyBGDDCQFFBRHZTO-ZRPSZTMGSA-N
XLogP2.34
TPSA169.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.22
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride?
The IUPAC name of S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride (CID 129277421) is S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride.
What is the SMILES notation for S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride?
The canonical SMILES for S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride is CC(C)C(N)C(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)O1.Cl.
What is the InChIKey of S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride?
The InChIKey is BGDDCQFFBRHZTO-ZRPSZTMGSA-N. The full InChI is InChI=1S/C26H39N5O6S2.ClH/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16;/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33);1H/b9-7+;/t16-,20?,21+;/m1./s1.
What are the key properties of S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride?
S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride has a molecular weight of 618.22 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride is sourced from PubChem (CID 129277421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).