[4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid

C48H70BN13O20 — CID 102111872

About [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid

[4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid (PubChem CID 102111872) has the molecular formula C48H70BN13O20 and a molecular weight of 1159.97 g/mol. Its IUPAC name is [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid
• PubChem CID: 102111872
• Molecular Formula: C48H70BN13O20
• Molecular Weight: 1159.97 g/mol
• Exact Mass: 1159.50
• IUPAC Name: [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid
• SMILES: COc1cc(B(O)O)ccc1C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C48H70BN13O20/c1-80-29-20-23(49(78)79)8-9-24(29)41(72)53-17-5-3-7-27(57-42(73)25(51)10-12-32(63)54-21-30-36(67)38(69)45(81-30)61-18-14-34(65)59-47(61)76)43(74)58-28(44(75)56-26(40(52)71)6-2-4-16-50)11-13-33(64)55-22-31-37(68)39(70)46(82-31)62-19-15-35(66)60-48(62)77/h8-9,14-15,18-20,25-28,30-31,36-39,45-46,67-70,78-79H,2-7,10-13,16-17,21-22,50-51H2,1H3,(H2,52,71)(H,53,72)(H,54,63)(H,55,64)(H,56,75)(H,57,73)(H,58,74)(H,59,65,76)(H,60,66,77)/t25-,26-,27-,28-,30+,31+,36+,37+,38+,39+,45+,46+/m0/s1
• InChIKey: ZRHBZVJSFJYGSJ-ATYMFMERSA-N
• XLogP: -9.20
• TPSA: 528.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.97
LogP ≤ 5	-9.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid?

The IUPAC name of [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid (CID 102111872) is [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid.

What is the SMILES notation for [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid?

The canonical SMILES for [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid is COc1cc(B(O)O)ccc1C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid?

The InChIKey is ZRHBZVJSFJYGSJ-ATYMFMERSA-N. The full InChI is InChI=1S/C48H70BN13O20/c1-80-29-20-23(49(78)79)8-9-24(29)41(72)53-17-5-3-7-27(57-42(73)25(51)10-12-32(63)54-21-30-36(67)38(69)45(81-30)61-18-14-34(65)59-47(61)76)43(74)58-28(44(75)56-26(40(52)71)6-2-4-16-50)11-13-33(64)55-22-31-37(68)39(70)46(82-31)62-19-15-35(66)60-48(62)77/h8-9,14-15,18-20,25-28,30-31,36-39,45-46,67-70,78-79H,2-7,10-13,16-17,21-22,50-51H2,1H3,(H2,52,71)(H,53,72)(H,54,63)(H,55,64)(H,56,75)(H,57,73)(H,58,74)(H,59,65,76)(H,60,66,77)/t25-,26-,27-,28-,30+,31+,36+,37+,38+,39+,45+,46+/m0/s1.

What are the key properties of [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid?

[4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid has a molecular weight of 1159.97 g/mol, XLogP of -9.20, 31 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S)-5-[[(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-3-methoxyphenyl]boronic acid is sourced from PubChem (CID 102111872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).