[[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C59H96N10O19S3 — CID 121388473

About [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 121388473) has the molecular formula C59H96N10O19S3 and a molecular weight of 1345.67 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 121388473
• Molecular Formula: C59H96N10O19S3
• Molecular Weight: 1345.67 g/mol
• Exact Mass: 1344.60
• IUPAC Name: [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCSSCCC(=O)NC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)O)cs1)C(C)C
• InChI: InChI=1S/C59H96N10O19S3/c1-9-13-49(77)87-32-69(58(84)50(34(5)10-2)65-56(83)42-14-11-12-22-68(42)8)43(33(3)4)28-46(88-36(7)71)57-64-41(31-89-57)55(82)62-38(27-37-15-17-39(72)18-16-37)26-35(6)54(81)66-67-59(85)86-23-25-91-90-24-21-48(76)63-40(53(60)80)19-20-47(75)61-29-44(73)51(78)52(79)45(74)30-70/h15-18,31,33-35,38,40,42-46,50-53,70,72-74,78-80H,9-14,19-30,32,60H2,1-8H3,(H,61,75)(H,62,82)(H,63,76)(H,65,83)(H,66,81)(H,67,85)/t34?,35?,38-,40?,42-,43-,44+,45-,46-,50+,51-,52-,53?/m1/s1
• InChIKey: XUEFVTYGJGNXJX-KZSLTHMWSA-N
• XLogP: 1.00
• TPSA: 440.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.67
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 121388473) is [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCSSCCC(=O)NC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(N)O)cs1)C(C)C.

What is the InChIKey of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is XUEFVTYGJGNXJX-KZSLTHMWSA-N. The full InChI is InChI=1S/C59H96N10O19S3/c1-9-13-49(77)87-32-69(58(84)50(34(5)10-2)65-56(83)42-14-11-12-22-68(42)8)43(33(3)4)28-46(88-36(7)71)57-64-41(31-89-57)55(82)62-38(27-37-15-17-39(72)18-16-37)26-35(6)54(81)66-67-59(85)86-23-25-91-90-24-21-48(76)63-40(53(60)80)19-20-47(75)61-29-44(73)51(78)52(79)45(74)30-70/h15-18,31,33-35,38,40,42-46,50-53,70,72-74,78-80H,9-14,19-30,32,60H2,1-8H3,(H,61,75)(H,62,82)(H,63,76)(H,65,83)(H,66,81)(H,67,85)/t34?,35?,38-,40?,42-,43-,44+,45-,46-,50+,51-,52-,53?/m1/s1.

What are the key properties of [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

[[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 1345.67 g/mol, XLogP of 1.00, 40 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-acetyloxy-1-[4-[[(2R)-5-[2-[2-[[3-[[1-amino-1-hydroxy-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyl]hydrazinyl]-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 121388473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).