(3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide

C69H113N23O18S2 — CID 174006076

About (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide

(3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide (PubChem CID 174006076) has the molecular formula C69H113N23O18S2 and a molecular weight of 1616.94 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide
• PubChem CID: 174006076
• Molecular Formula: C69H113N23O18S2
• Molecular Weight: 1616.94 g/mol
• Exact Mass: 1615.81
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)N)[C@@H](C)CC)SS[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cn([C@H](N)C(=O)NC3CC3=O)nn2)C(N)=O)[C@@H](C)CC)NC1=O
• InChI: InChI=1S/C69H113N23O18S2/c1-11-32(4)47(82-52(97)35(7)70)58(103)85-63-61(106)81-42(31-94)54(99)76-37(18-14-22-75-68(73)74)53(98)80-41(30-93)55(100)79-40(28-69(8,9)10)65(108)91-25-17-21-45(91)66(109)89-23-15-20-44(89)57(102)83-48(33(5)12-2)59(104)86-64(112-111-63)62(107)84-49(34(6)13-3)67(110)90-24-16-19-43(90)56(101)78-39(51(72)96)26-36-29-92(88-87-36)50(71)60(105)77-38-27-46(38)95/h29,32-35,37-45,47-50,63-64,93-94H,11-28,30-31,70-71H2,1-10H3,(H2,72,96)(H,76,99)(H,77,105)(H,78,101)(H,79,100)(H,80,98)(H,81,106)(H,82,97)(H,83,102)(H,84,107)(H,85,103)(H,86,104)(H4,73,74,75)/t32-,33-,34-,35-,37-,38?,39-,40-,41-,42-,43-,44-,45-,47+,48-,49-,50-,63-,64-/m0/s1
• InChIKey: GDMHZZJIXJCJEN-FRRREGIHSA-N
• XLogP: -6.69
• TPSA: 628.80 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.94
LogP ≤ 5	-6.69
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

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,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide?

The IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide (CID 174006076) is (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide.

What is the SMILES notation for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide?

The canonical SMILES for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)N)[C@@H](C)CC)SS[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cn([C@H](N)C(=O)NC3CC3=O)nn2)C(N)=O)[C@@H](C)CC)NC1=O.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide?

The InChIKey is GDMHZZJIXJCJEN-FRRREGIHSA-N. The full InChI is InChI=1S/C69H113N23O18S2/c1-11-32(4)47(82-52(97)35(7)70)58(103)85-63-61(106)81-42(31-94)54(99)76-37(18-14-22-75-68(73)74)53(98)80-41(30-93)55(100)79-40(28-69(8,9)10)65(108)91-25-17-21-45(91)66(109)89-23-15-20-44(89)57(102)83-48(33(5)12-2)59(104)86-64(112-111-63)62(107)84-49(34(6)13-3)67(110)90-24-16-19-43(90)56(101)78-39(51(72)96)26-36-29-92(88-87-36)50(71)60(105)77-38-27-46(38)95/h29,32-35,37-45,47-50,63-64,93-94H,11-28,30-31,70-71H2,1-10H3,(H2,72,96)(H,76,99)(H,77,105)(H,78,101)(H,79,100)(H,80,98)(H,81,106)(H,82,97)(H,83,102)(H,84,107)(H,85,103)(H,86,104)(H4,73,74,75)/t32-,33-,34-,35-,37-,38?,39-,40-,41-,42-,43-,44-,45-,47+,48-,49-,50-,63-,64-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide?

(3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide has a molecular weight of 1616.94 g/mol, XLogP of -6.69, 28 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-3-[1-[(1S)-1-amino-2-oxo-2-[(2-oxocyclopropyl)amino]ethyl]triazol-4-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-21-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-27-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-(2,2-dimethylpropyl)-12,18-bis(hydroxymethyl)-2,8,11,14,17,20,26,29-octaoxo-22,23-dithia-1,7,10,13,16,19,25,28-octazatricyclo[28.3.0.03,7]tritriacontane-24-carboxamide is sourced from PubChem (CID 174006076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).