3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid

C55H95N23O16S4 — CID 78226021

About 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid

3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid (PubChem CID 78226021) has the molecular formula C55H95N23O16S4 and a molecular weight of 1462.78 g/mol. Its IUPAC name is 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid
• PubChem CID: 78226021
• Molecular Formula: C55H95N23O16S4
• Molecular Weight: 1462.78 g/mol
• Exact Mass: 1461.62
• IUPAC Name: 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1)C(N)=O
• InChI: InChI=1S/C55H95N23O16S4/c1-25(2)13-32(43(58)84)73-52(93)38-23-96-95-20-28(56)44(85)77-37-22-98-97-21-36(70-41(81)19-66-45(86)29(7-5-11-64-54(59)60)69-40(80)18-67-46(87)33(14-26(3)4)74-53(37)94)51(92)72-31(9-10-42(82)83)48(89)76-35(16-39(57)79)50(91)75-34(15-27-17-63-24-68-27)49(90)71-30(47(88)78-38)8-6-12-65-55(61)62/h17,24-26,28-38,54-55,64-65H,5-16,18-23,56,59-62H2,1-4H3,(H2,57,79)(H2,58,84)(H,63,68)(H,66,86)(H,67,87)(H,69,80)(H,70,81)(H,71,90)(H,72,92)(H,73,93)(H,74,94)(H,75,91)(H,76,89)(H,77,85)(H,78,88)(H,82,83)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: QTOHHZGWYUVYSN-HTRMHDHBSA-N
• XLogP: -9.39
• TPSA: 655.52 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.78
LogP ≤ 5	-9.39
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid?

The IUPAC name of 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid (CID 78226021) is 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1)C(N)=O.

What is the InChIKey of 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid?

The InChIKey is QTOHHZGWYUVYSN-HTRMHDHBSA-N. The full InChI is InChI=1S/C55H95N23O16S4/c1-25(2)13-32(43(58)84)73-52(93)38-23-96-95-20-28(56)44(85)77-37-22-98-97-21-36(70-41(81)19-66-45(86)29(7-5-11-64-54(59)60)69-40(80)18-67-46(87)33(14-26(3)4)74-53(37)94)51(92)72-31(9-10-42(82)83)48(89)76-35(16-39(57)79)50(91)75-34(15-27-17-63-24-68-27)49(90)71-30(47(88)78-38)8-6-12-65-55(61)62/h17,24-26,28-38,54-55,64-65H,5-16,18-23,56,59-62H2,1-4H3,(H2,57,79)(H2,58,84)(H,63,68)(H,66,86)(H,67,87)(H,69,80)(H,70,81)(H,71,90)(H,72,92)(H,73,93)(H,74,94)(H,75,91)(H,76,89)(H,77,85)(H,78,88)(H,82,83)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid?

3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid has a molecular weight of 1462.78 g/mol, XLogP of -9.39, 24 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4R,9R,12S,15S,18S,21S,24R,30S,36S)-4-amino-9-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-12,30-bis[3-(diaminomethylamino)propyl]-15-(1H-imidazol-5-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[22.14.4]dotetracontan-21-yl]propanoic acid is sourced from PubChem (CID 78226021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).