[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C57H75N13O14S — CID 160935271

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 160935271) has the molecular formula C57H75N13O14S and a molecular weight of 1198.37 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 160935271
• Molecular Formula: C57H75N13O14S
• Molecular Weight: 1198.37 g/mol
• Exact Mass: 1197.53
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N(C)C)ccnc54)O[C@@H]3CO)cc2)C(C)C)C1
• InChI: InChI=1S/C57H75N13O14S/c1-8-45(74)67-31-68(46(75)9-2)33-69(32-67)47(76)21-24-85-29-44(73)64-48(34(3)4)42(72)26-37(11-10-22-60-56(58)80)53(78)62-38-16-12-36(13-17-38)28-83-57(81)63-40(25-35-14-18-39(82-7)19-15-35)54(79)65-50-43(27-71)84-55(51(50)77)70-30-61-49-41(66(5)6)20-23-59-52(49)70/h8-9,12-20,23,30,34,37,40,43,48,50-51,55,71,77H,1-2,10-11,21-22,24-29,31-33H2,3-7H3,(H,62,78)(H,63,81)(H,64,73)(H,65,79)(H3,58,60,80)/t37-,40+,43-,48+,50-,51-,55-/m1/s1
• InChIKey: STUHXTGSWORUOF-SWDYKZCTSA-N
• XLogP: 1.75
• TPSA: 351.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.37
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 160935271) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N(C)C)ccnc54)O[C@@H]3CO)cc2)C(C)C)C1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is STUHXTGSWORUOF-SWDYKZCTSA-N. The full InChI is InChI=1S/C57H75N13O14S/c1-8-45(74)67-31-68(46(75)9-2)33-69(32-67)47(76)21-24-85-29-44(73)64-48(34(3)4)42(72)26-37(11-10-22-60-56(58)80)53(78)62-38-16-12-36(13-17-38)28-83-57(81)63-40(25-35-14-18-39(82-7)19-15-35)54(79)65-50-43(27-71)84-55(51(50)77)70-30-61-49-41(66(5)6)20-23-59-52(49)70/h8-9,12-20,23,30,34,37,40,43,48,50-51,55,71,77H,1-2,10-11,21-22,24-29,31-33H2,3-7H3,(H,62,78)(H,63,81)(H,64,73)(H,65,79)(H3,58,60,80)/t37-,40+,43-,48+,50-,51-,55-/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 1198.37 g/mol, XLogP of 1.75, 29 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 160935271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).