(7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid

C71H111N19O20S3 — CID 164956516

About (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid

(7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid (PubChem CID 164956516) has the molecular formula C71H111N19O20S3 and a molecular weight of 1646.98 g/mol. Its IUPAC name is (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid.

Molecular Properties

• Compound Name: (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid
• PubChem CID: 164956516
• Molecular Formula: C71H111N19O20S3
• Molecular Weight: 1646.98 g/mol
• Exact Mass: 1645.74
• IUPAC Name: (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid
• SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(C)=O)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN=C(N)N)CC(=O)[C@@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)CSC3
• InChI: InChI=1S/C71H111N19O20S3/c1-8-37(6)58-67(107)82-44(19-35(2)3)53(92)24-42(13-9-10-16-77-70(73)74)68(108)90-18-12-15-52(90)66(106)86-46(25-54(72)93)62(102)87-50-33-112-30-40-21-39(29-111-32-49(65(105)89-58)80-38(7)91)22-41(23-40)31-113-34-51(69(109)110)88-60(100)43(14-11-17-78-71(75)76)81-55(94)28-79-59(99)47(26-56(95)96)84-61(101)45(20-36(4)5)83-63(103)48(27-57(97)98)85-64(50)104/h21-23,35-37,42-52,58H,8-20,24-34H2,1-7H3,(H2,72,93)(H,79,99)(H,80,91)(H,81,94)(H,82,107)(H,83,103)(H,84,101)(H,85,104)(H,86,106)(H,87,102)(H,88,100)(H,89,105)(H,95,96)(H,97,98)(H,109,110)(H4,73,74,77)(H4,75,76,78)/t37-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,58-/m1/s1
• InChIKey: WOOQCJHOZWFYEF-LCRGAAFWSA-N
• XLogP: -3.49
• TPSA: 641.27 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.98
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

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,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid?

The IUPAC name of (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid (CID 164956516) is (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid.

What is the SMILES notation for (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid?

The canonical SMILES for (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid is CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(C)=O)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN=C(N)N)CC(=O)[C@@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)CSC3.

What is the InChIKey of (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid?

The InChIKey is WOOQCJHOZWFYEF-LCRGAAFWSA-N. The full InChI is InChI=1S/C71H111N19O20S3/c1-8-37(6)58-67(107)82-44(19-35(2)3)53(92)24-42(13-9-10-16-77-70(73)74)68(108)90-18-12-15-52(90)66(106)86-46(25-54(72)93)62(102)87-50-33-112-30-40-21-39(29-111-32-49(65(105)89-58)80-38(7)91)22-41(23-40)31-113-34-51(69(109)110)88-60(100)43(14-11-17-78-71(75)76)81-55(94)28-79-59(99)47(26-56(95)96)84-61(101)45(20-36(4)5)83-63(103)48(27-57(97)98)85-64(50)104/h21-23,35-37,42-52,58H,8-20,24-34H2,1-7H3,(H2,72,93)(H,79,99)(H,80,91)(H,81,94)(H,82,107)(H,83,103)(H,84,101)(H,85,104)(H,86,106)(H,87,102)(H,88,100)(H,89,105)(H,95,96)(H,97,98)(H,109,110)(H4,73,74,77)(H4,75,76,78)/t37-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,58-/m1/s1.

What are the key properties of (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid?

(7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid has a molecular weight of 1646.98 g/mol, XLogP of -3.49, 23 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10R,13R,16R,22R,25R,28R,31S,34R,37S,43R,46R)-7-acetamido-25-(2-amino-2-oxoethyl)-10-[(2R)-butan-2-yl]-31,37-bis(carboxymethyl)-16-[4-(diaminomethylideneamino)butyl]-43-[3-(diaminomethylideneamino)propyl]-13,34-bis(2-methylpropyl)-8,11,14,17,23,26,29,32,35,38,41,44-dodecaoxo-5,48,53-trithia-9,12,18,24,27,30,33,36,39,42,45-undecazatetracyclo[26.23.3.13,50.018,22]pentapentaconta-1,3(55),50-triene-46-carboxylic acid is sourced from PubChem (CID 164956516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).