benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

C70H93ClN5O28P — CID 158354454

About benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride (PubChem CID 158354454) has the molecular formula C70H93ClN5O28P and a molecular weight of 1518.95 g/mol. Its IUPAC name is benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
• PubChem CID: 158354454
• Molecular Formula: C70H93ClN5O28P
• Molecular Weight: 1518.95 g/mol
• Exact Mass: 1517.54
• IUPAC Name: benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
• SMILES: C[C@H]1C[C@@H](CC(=O)[C@@H](O)CCNC(=O)OCc2ccccc2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H]2O[C@@H]2[C@H]1NC(=O)OCc1ccccc1.Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C61H77N5O22.C9H15O6P.ClH/c1-33-24-38(25-40(69)39(68)22-23-63-58(74)78-29-34-14-6-2-7-15-34)46(70)54(50(33)86-56-45(53-52(85-53)41(26-62)82-56)66-61(77)81-32-37-20-12-5-13-21-37)88-57-49(73)51(43(28-67)84-57)87-55-44(65-60(76)80-31-36-18-10-4-11-19-36)48(72)47(71)42(83-55)27-64-59(75)79-30-35-16-8-3-9-17-35;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h2-21,33,38-39,41-57,67-68,70-73H,22-32,62H2,1H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77);1-6H2,(H,10,11)(H,12,13)(H,14,15);1H/t33-,38-,39-,41+,42-,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54+,55+,56+,57-;;/m0../s1
• InChIKey: XZKVGPSHLXMVCG-ZFYCVFQXSA-N
• XLogP: 2.60
• TPSA: 497.60 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.95
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

The IUPAC name of benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride (CID 158354454) is benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride.

What is the SMILES notation for benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

The canonical SMILES for benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride is C[C@H]1C[C@@H](CC(=O)[C@@H](O)CCNC(=O)OCc2ccccc2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H]2O[C@@H]2[C@H]1NC(=O)OCc1ccccc1.Cl.O=C(O)CCP(CCC(=O)O)CCC(=O)O.

What is the InChIKey of benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

The InChIKey is XZKVGPSHLXMVCG-ZFYCVFQXSA-N. The full InChI is InChI=1S/C61H77N5O22.C9H15O6P.ClH/c1-33-24-38(25-40(69)39(68)22-23-63-58(74)78-29-34-14-6-2-7-15-34)46(70)54(50(33)86-56-45(53-52(85-53)41(26-62)82-56)66-61(77)81-32-37-20-12-5-13-21-37)88-57-49(73)51(43(28-67)84-57)87-55-44(65-60(76)80-31-36-18-10-4-11-19-36)48(72)47(71)42(83-55)27-64-59(75)79-30-35-16-8-3-9-17-35;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h2-21,33,38-39,41-57,67-68,70-73H,22-32,62H2,1H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77);1-6H2,(H,10,11)(H,12,13)(H,14,15);1H/t33-,38-,39-,41+,42-,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54+,55+,56+,57-;;/m0../s1.

What are the key properties of benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride has a molecular weight of 1518.95 g/mol, XLogP of 2.60, 35 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 158354454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).