(2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C47H76N6O23 — CID 171563830

About (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 171563830) has the molecular formula C47H76N6O23 and a molecular weight of 1093.14 g/mol. Its IUPAC name is (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 171563830
• Molecular Formula: C47H76N6O23
• Molecular Weight: 1093.14 g/mol
• Exact Mass: 1092.50
• IUPAC Name: (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CCCCNC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C47H76N6O23/c1-24-33(57)36(60)39(63)44(74-24)70-18-15-49-31(55)21-53(22-32(56)50-16-19-71-45-40(64)37(61)34(58)25(2)75-45)29(42(66)51-17-20-72-46-41(65)38(62)35(59)26(3)76-46)11-7-8-14-48-30(54)13-12-28(43(67)68)52-47(69)73-23-27-9-5-4-6-10-27/h4-6,9-10,24-26,28-29,33-41,44-46,57-65H,7-8,11-23H2,1-3H3,(H,48,54)(H,49,55)(H,50,56)(H,51,66)(H,52,69)(H,67,68)/t24-,25-,26-,28-,29-,33+,34+,35+,36+,37+,38+,39-,40-,41-,44+,45+,46+/m0/s1
• InChIKey: QFYACNLSPWHPSN-PVEWEODDSA-N
• XLogP: -6.02
• TPSA: 432.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.14
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 171563830) is (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CCCCNC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is QFYACNLSPWHPSN-PVEWEODDSA-N. The full InChI is InChI=1S/C47H76N6O23/c1-24-33(57)36(60)39(63)44(74-24)70-18-15-49-31(55)21-53(22-32(56)50-16-19-71-45-40(64)37(61)34(58)25(2)75-45)29(42(66)51-17-20-72-46-41(65)38(62)35(59)26(3)76-46)11-7-8-14-48-30(54)13-12-28(43(67)68)52-47(69)73-23-27-9-5-4-6-10-27/h4-6,9-10,24-26,28-29,33-41,44-46,57-65H,7-8,11-23H2,1-3H3,(H,48,54)(H,49,55)(H,50,56)(H,51,66)(H,52,69)(H,67,68)/t24-,25-,26-,28-,29-,33+,34+,35+,36+,37+,38+,39-,40-,41-,44+,45+,46+/m0/s1.

What are the key properties of (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

(2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 1093.14 g/mol, XLogP of -6.02, 30 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 171563830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).