[4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C65H97N11O15S — CID 170093047

About [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 170093047) has the molecular formula C65H97N11O15S and a molecular weight of 1304.62 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 170093047
• Molecular Formula: C65H97N11O15S
• Molecular Weight: 1304.62 g/mol
• Exact Mass: 1303.69
• IUPAC Name: [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NCC(=O)N(C)[C@@H]([C@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)cc2)C(C)C)C1
• InChI: InChI=1S/C65H97N11O15S/c1-15-42(8)59(49(89-13)32-55(82)76-30-21-24-48(76)61(90-14)43(9)62(85)68-44(10)60(84)46-22-19-18-20-23-46)71(11)56(83)34-67-64(87)58(41(6)7)72(12)65(88)91-35-45-25-27-47(28-26-45)69-50(77)33-66-63(86)57(40(4)5)70-51(78)36-92-31-29-54(81)75-38-73(52(79)16-2)37-74(39-75)53(80)17-3/h16-20,22-23,25-28,40-44,48-49,57-61,84H,2-3,15,21,24,29-39H2,1,4-14H3,(H,66,86)(H,67,87)(H,68,85)(H,69,77)(H,70,78)/t42-,43-,44-,48+,49-,57?,58?,59+,60-,61-/m1/s1
• InChIKey: OHNAMMQQGFAHDG-ZNVSXVEXSA-N
• XLogP: 3.62
• TPSA: 315.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 170093047) is [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NCC(=O)N(C)[C@@H]([C@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)cc2)C(C)C)C1.

What is the InChIKey of [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is OHNAMMQQGFAHDG-ZNVSXVEXSA-N. The full InChI is InChI=1S/C65H97N11O15S/c1-15-42(8)59(49(89-13)32-55(82)76-30-21-24-48(76)61(90-14)43(9)62(85)68-44(10)60(84)46-22-19-18-20-23-46)71(11)56(83)34-67-64(87)58(41(6)7)72(12)65(88)91-35-45-25-27-47(28-26-45)69-50(77)33-66-63(86)57(40(4)5)70-51(78)36-92-31-29-54(81)75-38-73(52(79)16-2)37-74(39-75)53(80)17-3/h16-20,22-23,25-28,40-44,48-49,57-61,84H,2-3,15,21,24,29-39H2,1,4-14H3,(H,66,86)(H,67,87)(H,68,85)(H,69,77)(H,70,78)/t42-,43-,44-,48+,49-,57?,58?,59+,60-,61-/m1/s1.

What are the key properties of [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1304.62 g/mol, XLogP of 3.62, 34 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170093047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).