2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

C45H43N3O18 — CID 129073262

About 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 129073262) has the molecular formula C45H43N3O18 and a molecular weight of 913.84 g/mol. Its IUPAC name is 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
• PubChem CID: 129073262
• Molecular Formula: C45H43N3O18
• Molecular Weight: 913.84 g/mol
• Exact Mass: 913.25
• IUPAC Name: 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
• SMILES: COC(=O)[C@@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O
• InChI: InChI=1S/C45H43N3O18/c1-61-42(56)41-32(20-39(52)53)31(19-38(50)51)33(21-40(54)55)43(66-41)65-36-15-10-24(22-63-45(58)64-26-13-11-25(12-14-26)48(59)60)18-35(36)47-37(49)16-17-46-44(57)62-23-34-29-8-4-2-6-27(29)28-7-3-5-9-30(28)34/h2-15,18,31-34,41,43H,16-17,19-23H2,1H3,(H,46,57)(H,47,49)(H,50,51)(H,52,53)(H,54,55)/t31-,32-,33+,41-,43?/m1/s1
• InChIKey: NIUZMPBIIAOSGR-DUNIADJRSA-N
• XLogP: 5.73
• TPSA: 302.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.84
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?

The IUPAC name of 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (CID 129073262) is 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.

What is the SMILES notation for 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?

The canonical SMILES for 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is COC(=O)[C@@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O.

What is the InChIKey of 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?

The InChIKey is NIUZMPBIIAOSGR-DUNIADJRSA-N. The full InChI is InChI=1S/C45H43N3O18/c1-61-42(56)41-32(20-39(52)53)31(19-38(50)51)33(21-40(54)55)43(66-41)65-36-15-10-24(22-63-45(58)64-26-13-11-25(12-14-26)48(59)60)18-35(36)47-37(49)16-17-46-44(57)62-23-34-29-8-4-2-6-27(29)28-7-3-5-9-30(28)34/h2-15,18,31-34,41,43H,16-17,19-23H2,1H3,(H,46,57)(H,47,49)(H,50,51)(H,52,53)(H,54,55)/t31-,32-,33+,41-,43?/m1/s1.

What are the key properties of 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?

2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 913.84 g/mol, XLogP of 5.73, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 129073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).