(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C47H68N14O9 — CID 134557627

About (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 134557627) has the molecular formula C47H68N14O9 and a molecular weight of 973.15 g/mol. Its IUPAC name is (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 134557627
• Molecular Formula: C47H68N14O9
• Molecular Weight: 973.15 g/mol
• Exact Mass: 972.53
• IUPAC Name: (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C47H68N14O9/c1-3-4-14-32(55-27(2)62)41(65)57-34-17-18-39(63)52-23-20-36(45(69)60-37(40(49)64)25-29-26-54-31-15-9-8-13-30(29)31)59-42(66)33(16-10-22-53-47(50)51)56-46(70)38(24-28-11-6-5-7-12-28)61-44(68)35(19-21-48)58-43(34)67/h5-9,11-13,15,26,32-38,54H,3-4,10,14,16-25,48H2,1-2H3,(H2,49,64)(H,52,63)(H,55,62)(H,56,70)(H,57,65)(H,58,67)(H,59,66)(H,60,69)(H,61,68)(H4,50,51,53)/t32-,33-,34-,35-,36?,37-,38+/m0/s1
• InChIKey: NYBMXOVCJILSIJ-NUESMMJNSA-N
• XLogP: -2.26
• TPSA: 382.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.15
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 134557627) is (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

What is the SMILES notation for (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is NYBMXOVCJILSIJ-NUESMMJNSA-N. The full InChI is InChI=1S/C47H68N14O9/c1-3-4-14-32(55-27(2)62)41(65)57-34-17-18-39(63)52-23-20-36(45(69)60-37(40(49)64)25-29-26-54-31-15-9-8-13-30(29)31)59-42(66)33(16-10-22-53-47(50)51)56-46(70)38(24-28-11-6-5-7-12-28)61-44(68)35(19-21-48)58-43(34)67/h5-9,11-13,15,26,32-38,54H,3-4,10,14,16-25,48H2,1-2H3,(H2,49,64)(H,52,63)(H,55,62)(H,56,70)(H,57,65)(H,58,67)(H,59,66)(H,60,69)(H,61,68)(H4,50,51,53)/t32-,33-,34-,35-,36?,37-,38+/m0/s1.

What are the key properties of (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 973.15 g/mol, XLogP of -2.26, 19 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 134557627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).