(2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid

C79H119N19O22S — CID 163109805

About (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid

(2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 163109805) has the molecular formula C79H119N19O22S and a molecular weight of 1719.00 g/mol. Its IUPAC name is (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 163109805
• Molecular Formula: C79H119N19O22S
• Molecular Weight: 1719.00 g/mol
• Exact Mass: 1717.85
• IUPAC Name: (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: CC[C@@H](NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)O[C@@H]1C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C79H119N19O22S/c1-14-48(86-40-99)66(106)90-53(33-44-22-16-15-17-23-44)75(115)98-31-21-27-57(98)72(112)95-64(79(9,10)11)58(101)35-47(78(6,7)8)65(105)88-52(34-45-37-85-49-25-19-18-24-46(45)49)68(108)87-50(26-20-30-84-77(82)83)67(107)92-55(39-121(117,118)119)70(110)94-63-43(5)120-61(104)38-96(12)74(114)54(36-60(81)103)91-73(113)62(42(4)100)93-69(109)51(32-41(2)3)89-71(111)56(28-29-59(80)102)97(13)76(63)116/h15-19,22-25,37,40-43,47-48,50-57,62-64,85,100H,14,20-21,26-36,38-39H2,1-13H3,(H2,80,102)(H2,81,103)(H,86,99)(H,87,108)(H,88,105)(H,89,111)(H,90,106)(H,91,113)(H,92,107)(H,93,109)(H,94,110)(H,95,112)(H4,82,83,84)(H,117,118,119)/t42-,43-,47-,48-,50+,51-,52-,53+,54+,55-,56+,57+,62?,63+,64+/m1/s1
• InChIKey: IQJBSKLDPVSNRK-FYGRLBGESA-N
• XLogP: -3.76
• TPSA: 636.27 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.00
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid (CID 163109805) is (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid is CC[C@@H](NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)O[C@@H]1C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The InChIKey is IQJBSKLDPVSNRK-FYGRLBGESA-N. The full InChI is InChI=1S/C79H119N19O22S/c1-14-48(86-40-99)66(106)90-53(33-44-22-16-15-17-23-44)75(115)98-31-21-27-57(98)72(112)95-64(79(9,10)11)58(101)35-47(78(6,7)8)65(105)88-52(34-45-37-85-49-25-19-18-24-46(45)49)68(108)87-50(26-20-30-84-77(82)83)67(107)92-55(39-121(117,118)119)70(110)94-63-43(5)120-61(104)38-96(12)74(114)54(36-60(81)103)91-73(113)62(42(4)100)93-69(109)51(32-41(2)3)89-71(111)56(28-29-59(80)102)97(13)76(63)116/h15-19,22-25,37,40-43,47-48,50-57,62-64,85,100H,14,20-21,26-36,38-39H2,1-13H3,(H2,80,102)(H2,81,103)(H,86,99)(H,87,108)(H,88,105)(H,89,111)(H,90,106)(H,91,113)(H,92,107)(H,93,109)(H,94,110)(H,95,112)(H4,82,83,84)(H,117,118,119)/t42-,43-,47-,48-,50+,51-,52-,53+,54+,55-,56+,57+,62?,63+,64+/m1/s1.

What are the key properties of (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

(2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 1719.00 g/mol, XLogP of -3.76, 37 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(6S,12R,15S,18S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S,5R)-2-tert-butyl-5-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,6-dimethyl-4-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 163109805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).