2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C51H77N15O17S — CID 155257699

About 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 155257699) has the molecular formula C51H77N15O17S and a molecular weight of 1204.33 g/mol. Its IUPAC name is 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 155257699
• Molecular Formula: C51H77N15O17S
• Molecular Weight: 1204.33 g/mol
• Exact Mass: 1203.53
• IUPAC Name: 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)CSC2CC(=O)N(CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C2=O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C51H77N15O17S/c52-51(53)56-12-6-10-33-46(79)57-26-38(67)58-36(24-42(71)72)49(82)61-35(23-32-7-2-1-3-8-32)48(81)60-34(47(80)59-33)9-4-5-11-54-40(69)31-84-37-25-41(70)66(50(37)83)14-13-55-39(68)27-62-15-17-63(28-43(73)74)19-21-65(30-45(77)78)22-20-64(18-16-62)29-44(75)76/h1-3,7-8,33-37H,4-6,9-31H2,(H,54,69)(H,55,68)(H,57,79)(H,58,67)(H,59,80)(H,60,81)(H,61,82)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H4,52,53,56)/t33-,34+,35?,36-,37?/m0/s1
• InChIKey: NNYJCIJUWYYQAE-DNXMRSNFSA-N
• XLogP: -6.43
• TPSA: 467.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.33
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 155257699) is 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)CSC2CC(=O)N(CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C2=O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is NNYJCIJUWYYQAE-DNXMRSNFSA-N. The full InChI is InChI=1S/C51H77N15O17S/c52-51(53)56-12-6-10-33-46(79)57-26-38(67)58-36(24-42(71)72)49(82)61-35(23-32-7-2-1-3-8-32)48(81)60-34(47(80)59-33)9-4-5-11-54-40(69)31-84-37-25-41(70)66(50(37)83)14-13-55-39(68)27-62-15-17-63(28-43(73)74)19-21-65(30-45(77)78)22-20-64(18-16-62)29-44(75)76/h1-3,7-8,33-37H,4-6,9-31H2,(H,54,69)(H,55,68)(H,57,79)(H,58,67)(H,59,80)(H,60,81)(H,61,82)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H4,52,53,56)/t33-,34+,35?,36-,37?/m0/s1.

What are the key properties of 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1204.33 g/mol, XLogP of -6.43, 27 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 155257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).