(7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide

C64H100N18O14S3 — CID 134146797

About (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide

(7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide (PubChem CID 134146797) has the molecular formula C64H100N18O14S3 and a molecular weight of 1441.82 g/mol. Its IUPAC name is (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide.

Molecular Properties

• Compound Name: (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide
• PubChem CID: 134146797
• Molecular Formula: C64H100N18O14S3
• Molecular Weight: 1441.82 g/mol
• Exact Mass: 1440.68
• IUPAC Name: (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
• InChI: InChI=1S/C64H100N18O14S3/c1-7-34(4)51-60(93)75-42(22-33(2)3)62(95)82-21-11-15-48(82)63(96)81-20-10-14-47(81)59(92)78-45-32-99-29-39-24-37(23-38(25-39)28-98-31-44(76-52(85)35(5)65)56(89)72-36(6)53(86)79-51)27-97-30-43(54(87)71-26-50(67)84)77-55(88)40(12-8-18-70-64(68)69)73-58(91)46-13-9-19-80(46)61(94)41(74-57(45)90)16-17-49(66)83/h23-25,33-36,40-48,51H,7-22,26-32,65H2,1-6H3,(H2,66,83)(H2,67,84)(H,71,87)(H,72,89)(H,73,91)(H,74,90)(H,75,93)(H,76,85)(H,77,88)(H,78,92)(H,79,86)(H4,68,69,70)/t34-,35-,36-,40+,41-,42-,43+,44-,45+,46-,47+,48+,51+/m1/s1
• InChIKey: HGWDGNGKYQBURB-BIXBJDKMSA-N
• XLogP: -3.36
• TPSA: 499.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.82
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide?

The IUPAC name of (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide (CID 134146797) is (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide.

What is the SMILES notation for (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide?

The canonical SMILES for (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3.

What is the InChIKey of (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide?

The InChIKey is HGWDGNGKYQBURB-BIXBJDKMSA-N. The full InChI is InChI=1S/C64H100N18O14S3/c1-7-34(4)51-60(93)75-42(22-33(2)3)62(95)82-21-11-15-48(82)63(96)81-20-10-14-47(81)59(92)78-45-32-99-29-39-24-37(23-38(25-39)28-98-31-44(76-52(85)35(5)65)56(89)72-36(6)53(86)79-51)27-97-30-43(54(87)71-26-50(67)84)77-55(88)40(12-8-18-70-64(68)69)73-58(91)46-13-9-19-80(46)61(94)41(74-57(45)90)16-17-49(66)83/h23-25,33-36,40-48,51H,7-22,26-32,65H2,1-6H3,(H2,66,83)(H2,67,84)(H,71,87)(H,72,89)(H,73,91)(H,74,90)(H,75,93)(H,76,85)(H,77,88)(H,78,92)(H,79,86)(H4,68,69,70)/t34-,35-,36-,40+,41-,42-,43+,44-,45+,46-,47+,48+,51+/m1/s1.

What are the key properties of (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide?

(7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide has a molecular weight of 1441.82 g/mol, XLogP of -3.36, 16 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide is sourced from PubChem (CID 134146797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).