[3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C58H93N7O16 — CID 176706203

About [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 176706203) has the molecular formula C58H93N7O16 and a molecular weight of 1144.41 g/mol. Its IUPAC name is [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 176706203
• Molecular Formula: C58H93N7O16
• Molecular Weight: 1144.41 g/mol
• Exact Mass: 1143.67
• IUPAC Name: [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCO[C@H]([C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCN)c1)C(C)C
• InChI: InChI=1S/C58H93N7O16/c1-13-34(7)48(42(77-12)28-45(68)65-26-18-21-40(65)53(78-14-2)35(8)54(73)61-36(9)49(69)38-19-16-15-17-20-38)63(10)56(75)46(32(3)4)62-55(74)47(33(5)6)64(11)58(76)79-31-37-22-23-41(39(27-37)29-60-44(67)24-25-59)80-57-52(72)51(71)50(70)43(30-66)81-57/h15-17,19-20,22-23,27,32-36,40,42-43,46-53,57,66,69-72H,13-14,18,21,24-26,28-31,59H2,1-12H3,(H,60,67)(H,61,73)(H,62,74)/t34-,35+,36+,40-,42+,43+,46-,47-,48-,49+,50+,51-,52+,53+,57+/m0/s1
• InChIKey: ALSRWJFFNXFCLH-DEKMNUBRSA-N
• XLogP: 2.11
• TPSA: 321.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.41
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 176706203) is [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCO[C@H]([C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCN)c1)C(C)C.

What is the InChIKey of [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is ALSRWJFFNXFCLH-DEKMNUBRSA-N. The full InChI is InChI=1S/C58H93N7O16/c1-13-34(7)48(42(77-12)28-45(68)65-26-18-21-40(65)53(78-14-2)35(8)54(73)61-36(9)49(69)38-19-16-15-17-20-38)63(10)56(75)46(32(3)4)62-55(74)47(33(5)6)64(11)58(76)79-31-37-22-23-41(39(27-37)29-60-44(67)24-25-59)80-57-52(72)51(71)50(70)43(30-66)81-57/h15-17,19-20,22-23,27,32-36,40,42-43,46-53,57,66,69-72H,13-14,18,21,24-26,28-31,59H2,1-12H3,(H,60,67)(H,61,73)(H,62,74)/t34-,35+,36+,40-,42+,43+,46-,47-,48-,49+,50+,51-,52+,53+,57+/m0/s1.

What are the key properties of [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1144.41 g/mol, XLogP of 2.11, 30 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-aminopropanoylamino)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-ethoxy-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 176706203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).