3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid

C69H99N17O19S2 — CID 168729958

About 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid

3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid (PubChem CID 168729958) has the molecular formula C69H99N17O19S2 and a molecular weight of 1534.78 g/mol. Its IUPAC name is 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid
• PubChem CID: 168729958
• Molecular Formula: C69H99N17O19S2
• Molecular Weight: 1534.78 g/mol
• Exact Mass: 1533.67
• IUPAC Name: 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCOC)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C69H99N17O19S2/c1-4-38(2)58-67(101)82-49(30-41-32-75-44-14-8-7-13-43(41)44)64(98)79-46(17-19-54(70)87)61(95)78-47(18-20-56(89)90)62(96)83-51(59(71)93)36-106-34-39-27-40-29-42(28-39)104-24-9-5-6-10-25-105-76-33-55(88)77-45(15-11-22-74-69(72)73)60(94)84-52(37-107-35-40)68(102)86-23-12-16-53(86)66(100)80-48(21-26-103-3)63(97)81-50(31-57(91)92)65(99)85-58/h7-8,13-14,27-29,32-33,38,45-53,58,75H,4-6,9-12,15-26,30-31,34-37H2,1-3H3,(H2,70,87)(H2,71,93)(H,77,88)(H,78,95)(H,79,98)(H,80,100)(H,81,97)(H,82,101)(H,83,96)(H,84,94)(H,85,99)(H,89,90)(H,91,92)(H4,72,73,74)/b76-33+/t38-,45+,46+,47+,48-,49+,50+,51+,52+,53-,58+/m1/s1
• InChIKey: AZKRJRSYTBNYIA-QZQCDCJISA-N
• XLogP: -1.57
• TPSA: 563.23 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.78
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

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 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid?

The IUPAC name of 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid (CID 168729958) is 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid?

The canonical SMILES for 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCOC)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid?

The InChIKey is AZKRJRSYTBNYIA-QZQCDCJISA-N. The full InChI is InChI=1S/C69H99N17O19S2/c1-4-38(2)58-67(101)82-49(30-41-32-75-44-14-8-7-13-43(41)44)64(98)79-46(17-19-54(70)87)61(95)78-47(18-20-56(89)90)62(96)83-51(59(71)93)36-106-34-39-27-40-29-42(28-39)104-24-9-5-6-10-25-105-76-33-55(88)77-45(15-11-22-74-69(72)73)60(94)84-52(37-107-35-40)68(102)86-23-12-16-53(86)66(100)80-48(21-26-103-3)63(97)81-50(31-57(91)92)65(99)85-58/h7-8,13-14,27-29,32-33,38,45-53,58,75H,4-6,9-12,15-26,30-31,34-37H2,1-3H3,(H2,70,87)(H2,71,93)(H,77,88)(H,78,95)(H,79,98)(H,80,100)(H,81,97)(H,82,101)(H,83,96)(H,84,94)(H,85,99)(H,89,90)(H,91,92)(H4,72,73,74)/b76-33+/t38-,45+,46+,47+,48-,49+,50+,51+,52+,53-,58+/m1/s1.

What are the key properties of 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid?

3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid has a molecular weight of 1534.78 g/mol, XLogP of -1.57, 20 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,45E,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-13-(carboxymethyl)-49-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-10-(2-methoxyethyl)-2,8,11,14,17,20,23,26,47,50-decaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35,45-tetraen-25-yl]propanoic acid is sourced from PubChem (CID 168729958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).