(2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide

C51H64N12O13S — CID 171408263

About (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide

(2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide (PubChem CID 171408263) has the molecular formula C51H64N12O13S and a molecular weight of 1085.21 g/mol. Its IUPAC name is (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
• PubChem CID: 171408263
• Molecular Formula: C51H64N12O13S
• Molecular Weight: 1085.21 g/mol
• Exact Mass: 1084.44
• IUPAC Name: (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCn1cc(-c2cnc(=S)[nH]c2)nn1)C(C)C)OCO3
• InChI: InChI=1S/C51H64N12O13S/c1-4-51(70)35-18-39-45-33(23-63(39)48(68)34(35)25-74-49(51)69)31(32-17-40-41(76-28-75-40)19-37(32)57-45)9-6-8-13-73-27-56-42(64)22-53-46(66)36(10-5-7-11-52)58-47(67)44(29(2)3)59-43(65)26-72-16-15-71-14-12-62-24-38(60-61-62)30-20-54-50(77)55-21-30/h17-21,24,29,36,44,70H,4-16,22-23,25-28,52H2,1-3H3,(H,53,66)(H,56,64)(H,58,67)(H,59,65)(H,54,55,77)/t36-,44-,51+/m0/s1
• InChIKey: KSTWSSLQBBJKJW-HWHLYTNZSA-N
• XLogP: 1.54
• TPSA: 329.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.21
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide (CID 171408263) is (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCCCOCNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCn1cc(-c2cnc(=S)[nH]c2)nn1)C(C)C)OCO3.

What is the InChIKey of (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

The InChIKey is KSTWSSLQBBJKJW-HWHLYTNZSA-N. The full InChI is InChI=1S/C51H64N12O13S/c1-4-51(70)35-18-39-45-33(23-63(39)48(68)34(35)25-74-49(51)69)31(32-17-40-41(76-28-75-40)19-37(32)57-45)9-6-8-13-73-27-56-42(64)22-53-46(66)36(10-5-7-11-52)58-47(67)44(29(2)3)59-43(65)26-72-16-15-71-14-12-62-24-38(60-61-62)30-20-54-50(77)55-21-30/h17-21,24,29,36,44,70H,4-16,22-23,25-28,52H2,1-3H3,(H,53,66)(H,56,64)(H,58,67)(H,59,65)(H,54,55,77)/t36-,44-,51+/m0/s1.

What are the key properties of (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

(2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide has a molecular weight of 1085.21 g/mol, XLogP of 1.54, 28 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[2-[4-[(5R)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 171408263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).