(2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid

C56H102N20O14 — CID 139493770

About (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid

(2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid (PubChem CID 139493770) has the molecular formula C56H102N20O14 and a molecular weight of 1279.56 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid
• PubChem CID: 139493770
• Molecular Formula: C56H102N20O14
• Molecular Weight: 1279.56 g/mol
• Exact Mass: 1278.79
• IUPAC Name: (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C56H102N20O14/c57-53(58)66-31-15-20-36-47(83)73-37(21-16-32-67-54(59)60)48(84)74-38(22-17-33-68-55(61)62)49(85)75-39(23-18-34-69-56(63)64)50(86)76-41(52(89)90)27-29-44(79)70-35(46(82)72-36)19-13-14-30-65-42(77)28-26-40(51(87)88)71-43(78)24-11-9-7-5-3-1-2-4-6-8-10-12-25-45(80)81/h35-41H,1-34H2,(H,65,77)(H,70,79)(H,71,78)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,80,81)(H,87,88)(H,89,90)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t35-,36-,37-,38-,39-,40?,41-/m0/s1
• InChIKey: IIBQVDJBJPQNMI-FMSMCWGMSA-N
• XLogP: -2.83
• TPSA: 602.30 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.56
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	15

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,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid?

The IUPAC name of (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid (CID 139493770) is (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid.

What is the SMILES notation for (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid?

The canonical SMILES for (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid?

The InChIKey is IIBQVDJBJPQNMI-FMSMCWGMSA-N. The full InChI is InChI=1S/C56H102N20O14/c57-53(58)66-31-15-20-36-47(83)73-37(21-16-32-67-54(59)60)48(84)74-38(22-17-33-68-55(61)62)49(85)75-39(23-18-34-69-56(63)64)50(86)76-41(52(89)90)27-29-44(79)70-35(46(82)72-36)19-13-14-30-65-42(77)28-26-40(51(87)88)71-43(78)24-11-9-7-5-3-1-2-4-6-8-10-12-25-45(80)81/h35-41H,1-34H2,(H,65,77)(H,70,79)(H,71,78)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,80,81)(H,87,88)(H,89,90)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t35-,36-,37-,38-,39-,40?,41-/m0/s1.

What are the key properties of (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid?

(2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid has a molecular weight of 1279.56 g/mol, XLogP of -2.83, 42 rotatable bonds, 19 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid is sourced from PubChem (CID 139493770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).