(3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid

C70H121N29O15S4 — CID 134812829

About (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid

(3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid (PubChem CID 134812829) has the molecular formula C70H121N29O15S4 and a molecular weight of 1737.19 g/mol. Its IUPAC name is (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid
• PubChem CID: 134812829
• Molecular Formula: C70H121N29O15S4
• Molecular Weight: 1737.19 g/mol
• Exact Mass: 1735.85
• IUPAC Name: (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)C2CSSC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2)CSSCC(C(=O)O)NC1=O
• InChI: InChI=1S/C70H121N29O15S4/c1-36(2)27-45-57(104)95-48(32-116-115-31-39(72)53(100)90-43(16-9-23-84-69(77)78)64(111)98-25-11-18-51(98)62(109)88-41(55(102)92-45)14-7-21-82-67(73)74)60(107)87-40(13-5-6-20-71)54(101)94-47(29-38-30-81-35-86-38)59(106)96-49-33-117-118-34-50(66(113)114)97-58(105)46(28-37(3)4)93-56(103)42(15-8-22-83-68(75)76)89-63(110)52-19-12-26-99(52)65(112)44(91-61(49)108)17-10-24-85-70(79)80/h30,35-37,39-52H,5-29,31-34,71-72H2,1-4H3,(H,81,86)(H,87,107)(H,88,109)(H,89,110)(H,90,100)(H,91,108)(H,92,102)(H,93,103)(H,94,101)(H,95,104)(H,96,106)(H,97,105)(H,113,114)(H4,73,74,82)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)/t39-,40-,41-,42-,43-,44-,45-,46-,47?,48?,49-,50?,51-,52-/m0/s1
• InChIKey: BMJYNYGARUVBJU-VLLKDWECSA-N
• XLogP: -7.10
• TPSA: 736.34 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.19
LogP ≤ 5	-7.10
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid?

The IUPAC name of (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid (CID 134812829) is (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid.

What is the SMILES notation for (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid?

The canonical SMILES for (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)C2CSSC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2)CSSCC(C(=O)O)NC1=O.

What is the InChIKey of (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid?

The InChIKey is BMJYNYGARUVBJU-VLLKDWECSA-N. The full InChI is InChI=1S/C70H121N29O15S4/c1-36(2)27-45-57(104)95-48(32-116-115-31-39(72)53(100)90-43(16-9-23-84-69(77)78)64(111)98-25-11-18-51(98)62(109)88-41(55(102)92-45)14-7-21-82-67(73)74)60(107)87-40(13-5-6-20-71)54(101)94-47(29-38-30-81-35-86-38)59(106)96-49-33-117-118-34-50(66(113)114)97-58(105)46(28-37(3)4)93-56(103)42(15-8-22-83-68(75)76)89-63(110)52-19-12-26-99(52)65(112)44(91-61(49)108)17-10-24-85-70(79)80/h30,35-37,39-52H,5-29,31-34,71-72H2,1-4H3,(H,81,86)(H,87,107)(H,88,109)(H,89,110)(H,90,100)(H,91,108)(H,92,102)(H,93,103)(H,94,101)(H,95,104)(H,96,106)(H,97,105)(H,113,114)(H4,73,74,82)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)/t39-,40-,41-,42-,43-,44-,45-,46-,47?,48?,49-,50?,51-,52-/m0/s1.

What are the key properties of (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid?

(3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid has a molecular weight of 1737.19 g/mol, XLogP of -7.10, 33 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,14S,17S,20S)-6-[[2-[[(2S)-6-amino-2-[[(3S,6R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid is sourced from PubChem (CID 134812829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).