(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane

C63H107N17O12S10 — CID 167577826

About (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane

(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane (PubChem CID 167577826) has the molecular formula C63H107N17O12S10 and a molecular weight of 1615.33 g/mol. Its IUPAC name is (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane
• PubChem CID: 167577826
• Molecular Formula: C63H107N17O12S10
• Molecular Weight: 1615.33 g/mol
• Exact Mass: 1613.55
• IUPAC Name: (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane
• SMILES: C=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)c1nc2ccccc2s1.C=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(C)=O)CN[C@@H](CCC(N)=O)C(=O)N1)C(=O)c1nc2ccccc2s1.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C32H46N8O6S.C31H45N9O6S.8H2S/c1-18(2)16-24-30(45)38-23(11-7-8-14-35-27(42)17-25(31(46)39-24)36-20(4)41)29(44)37-22(12-9-15-34-19(3)33)28(43)32-40-21-10-5-6-13-26(21)47-32;1-18(32)34-15-7-10-22(28(44)31-40-21-8-3-4-11-25(21)47-31)38-30(46)24-9-5-6-14-35-27(43)16-20(37-19(2)41)17-36-23(29(45)39-24)12-13-26(33)42;;;;;;;;/h5-6,10,13,18,22-25,34H,3,7-9,11-12,14-17,33H2,1-2,4H3,(H,35,42)(H,36,41)(H,37,44)(H,38,45)(H,39,46);3-4,8,11,20,22-24,34,36H,1,5-7,9-10,12-17,32H2,2H3,(H2,33,42)(H,35,43)(H,37,41)(H,38,46)(H,39,45);8*1H2/t22-,23-,24-,25-;20-,22-,23-,24-;;;;;;;;/m00......../s1
• InChIKey: GTVNOEFSSFWYAD-FYULBJTJSA-N
• XLogP: 1.54
• TPSA: 453.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.33
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

The IUPAC name of (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane (CID 167577826) is (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane.

What is the SMILES notation for (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

The canonical SMILES for (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane is C=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)c1nc2ccccc2s1.C=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(C)=O)CN[C@@H](CCC(N)=O)C(=O)N1)C(=O)c1nc2ccccc2s1.S.S.S.S.S.S.S.S.

What is the InChIKey of (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

The InChIKey is GTVNOEFSSFWYAD-FYULBJTJSA-N. The full InChI is InChI=1S/C32H46N8O6S.C31H45N9O6S.8H2S/c1-18(2)16-24-30(45)38-23(11-7-8-14-35-27(42)17-25(31(46)39-24)36-20(4)41)29(44)37-22(12-9-15-34-19(3)33)28(43)32-40-21-10-5-6-13-26(21)47-32;1-18(32)34-15-7-10-22(28(44)31-40-21-8-3-4-11-25(21)47-31)38-30(46)24-9-5-6-14-35-27(43)16-20(37-19(2)41)17-36-23(29(45)39-24)12-13-26(33)42;;;;;;;;/h5-6,10,13,18,22-25,34H,3,7-9,11-12,14-17,33H2,1-2,4H3,(H,35,42)(H,36,41)(H,37,44)(H,38,45)(H,39,46);3-4,8,11,20,22-24,34,36H,1,5-7,9-10,12-17,32H2,2H3,(H2,33,42)(H,35,43)(H,37,41)(H,38,46)(H,39,45);8*1H2/t22-,23-,24-,25-;20-,22-,23-,24-;;;;;;;;/m00......../s1.

What are the key properties of (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane?

(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane has a molecular weight of 1615.33 g/mol, XLogP of 1.54, 25 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane is sourced from PubChem (CID 167577826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).