(2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

C68H116N28O19 — CID 177398020

About (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

(2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide (PubChem CID 177398020) has the molecular formula C68H116N28O19 and a molecular weight of 1629.85 g/mol. Its IUPAC name is (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
• PubChem CID: 177398020
• Molecular Formula: C68H116N28O19
• Molecular Weight: 1629.85 g/mol
• Exact Mass: 1628.90
• IUPAC Name: (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
• SMILES: CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NC2CCCCNC(=O)CC(C(=O)NC3CCCCNC(=O)CC(C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC3=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H](C)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C68H116N28O19/c1-32-52(102)89-43(21-15-27-80-67(72)73)62(112)86-36(5)56(106)95-46(30-49(99)77-24-11-8-17-39(58(108)82-32)88-38(7)97)64(114)93-41-19-10-13-25-78-50(100)31-47(96-57(107)37(6)87-63(113)44(22-16-28-81-68(74)75)91-54(104)34(3)84-60(41)110)65(115)92-40-18-9-12-23-76-48(98)29-45(51(69)101)94-55(105)35(4)85-61(111)42(20-14-26-79-66(70)71)90-53(103)33(2)83-59(40)109/h32-37,39-47H,8-31H2,1-7H3,(H2,69,101)(H,76,98)(H,77,99)(H,78,100)(H,82,108)(H,83,109)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,97)(H,89,102)(H,90,103)(H,91,104)(H,92,115)(H,93,114)(H,94,105)(H,95,106)(H,96,107)(H4,70,71,79)(H4,72,73,80)(H4,74,75,81)/t32-,33-,34-,35-,36-,37-,39-,40?,41?,42-,43?,44-,45?,46-,47?/m0/s1
• InChIKey: DRNIKSSWQJGWGB-JZHXUYPWSA-N
• XLogP: -11.89
• TPSA: 760.09 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.85
LogP ≤ 5	-11.89
H-Bond Donors ≤ 5	25
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 (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?

The IUPAC name of (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide (CID 177398020) is (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide.

What is the SMILES notation for (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?

The canonical SMILES for (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide is CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NC2CCCCNC(=O)CC(C(=O)NC3CCCCNC(=O)CC(C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC3=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H](C)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?

The InChIKey is DRNIKSSWQJGWGB-JZHXUYPWSA-N. The full InChI is InChI=1S/C68H116N28O19/c1-32-52(102)89-43(21-15-27-80-67(72)73)62(112)86-36(5)56(106)95-46(30-49(99)77-24-11-8-17-39(58(108)82-32)88-38(7)97)64(114)93-41-19-10-13-25-78-50(100)31-47(96-57(107)37(6)87-63(113)44(22-16-28-81-68(74)75)91-54(104)34(3)84-60(41)110)65(115)92-40-18-9-12-23-76-48(98)29-45(51(69)101)94-55(105)35(4)85-61(111)42(20-14-26-79-66(70)71)90-53(103)33(2)83-59(40)109/h32-37,39-47H,8-31H2,1-7H3,(H2,69,101)(H,76,98)(H,77,99)(H,78,100)(H,82,108)(H,83,109)(H,84,110)(H,85,111)(H,86,112)(H,87,113)(H,88,97)(H,89,102)(H,90,103)(H,91,104)(H,92,115)(H,93,114)(H,94,105)(H,95,106)(H,96,107)(H4,70,71,79)(H4,72,73,80)(H4,74,75,81)/t32-,33-,34-,35-,36-,37-,39-,40?,41?,42-,43?,44-,45?,46-,47?/m0/s1.

What are the key properties of (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?

(2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide has a molecular weight of 1629.85 g/mol, XLogP of -11.89, 18 rotatable bonds, 25 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide is sourced from PubChem (CID 177398020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).