2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C45H80N14O15 — CID 156661279

About 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 156661279) has the molecular formula C45H80N14O15 and a molecular weight of 1057.22 g/mol. Its IUPAC name is 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 156661279
• Molecular Formula: C45H80N14O15
• Molecular Weight: 1057.22 g/mol
• Exact Mass: 1056.59
• IUPAC Name: 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)CN[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O
• InChI: InChI=1S/C45H80N14O15/c1-32(47-2)45(74)55(8)28-40(66)54(7)27-39(65)53(6)26-38(64)52(5)25-37(63)51(4)24-36(62)50(3)22-33(60)21-49-34(44(46)73)11-9-10-12-48-35(61)23-56-13-15-57(29-41(67)68)17-19-59(31-43(71)72)20-18-58(16-14-56)30-42(69)70/h32,34,47,49H,9-31H2,1-8H3,(H2,46,73)(H,48,61)(H,67,68)(H,69,70)(H,71,72)/t32-,34-/m0/s1
• InChIKey: FVASFYOARDNGSZ-TWJUONSBSA-N
• XLogP: -6.88
• TPSA: 360.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.22
LogP ≤ 5	-6.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 156661279) is 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)CN[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O.

What is the InChIKey of 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FVASFYOARDNGSZ-TWJUONSBSA-N. The full InChI is InChI=1S/C45H80N14O15/c1-32(47-2)45(74)55(8)28-40(66)54(7)27-39(65)53(6)26-38(64)52(5)25-37(63)51(4)24-36(62)50(3)22-33(60)21-49-34(44(46)73)11-9-10-12-48-35(61)23-56-13-15-57(29-41(67)68)17-19-59(31-43(71)72)20-18-58(16-14-56)30-42(69)70/h32,34,47,49H,9-31H2,1-8H3,(H2,46,73)(H,48,61)(H,67,68)(H,69,70)(H,71,72)/t32-,34-/m0/s1.

What are the key properties of 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1057.22 g/mol, XLogP of -6.88, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(5S)-6-amino-5-[[3-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 156661279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).