(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide

C74H129GdN15O25S — CID 157358153

About (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide (PubChem CID 157358153) has the molecular formula C74H129GdN15O25S and a molecular weight of 1818.24 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide
• PubChem CID: 157358153
• Molecular Formula: C74H129GdN15O25S
• Molecular Weight: 1818.24 g/mol
• Exact Mass: 1817.82
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide
• SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)C.[Gd]
• InChI: InChI=1S/C44H71N11O21.C30H58N4O4S.Gd/c1-26(56)47-28(5-9-33(58)59)41(73)49-30(7-11-35(62)63)43(75)51-31(8-12-36(64)65)44(76)50-29(6-10-34(60)61)42(74)48-27(40(45)72)4-2-3-13-46-32(57)22-52-14-16-53(23-37(66)67)18-20-55(25-39(70)71)21-19-54(17-15-52)24-38(68)69;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(35)34-26(21-22-39-6)30(38)33-25(5)29(37)32-24(4)28(36)31-23(2)3;/h27-31H,2-25H2,1H3,(H2,45,72)(H,46,57)(H,47,56)(H,48,74)(H,49,73)(H,50,76)(H,51,75)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);23-26H,7-22H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35);/t27-,28-,29-,30-,31-;24-,25-,26-;/m00./s1
• InChIKey: DDCCTJCVYBGNAA-AUSBVGNHSA-N
• XLogP: -0.62
• TPSA: 608.15 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 59
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.24
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide (CID 157358153) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide is CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)C.[Gd].

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide?

The InChIKey is DDCCTJCVYBGNAA-AUSBVGNHSA-N. The full InChI is InChI=1S/C44H71N11O21.C30H58N4O4S.Gd/c1-26(56)47-28(5-9-33(58)59)41(73)49-30(7-11-35(62)63)43(75)51-31(8-12-36(64)65)44(76)50-29(6-10-34(60)61)42(74)48-27(40(45)72)4-2-3-13-46-32(57)22-52-14-16-53(23-37(66)67)18-20-55(25-39(70)71)21-19-54(17-15-52)24-38(68)69;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(35)34-26(21-22-39-6)30(38)33-25(5)29(37)32-24(4)28(36)31-23(2)3;/h27-31H,2-25H2,1H3,(H2,45,72)(H,46,57)(H,47,56)(H,48,74)(H,49,73)(H,50,76)(H,51,75)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);23-26H,7-22H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35);/t27-,28-,29-,30-,31-;24-,25-,26-;/m00./s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide?

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide has a molecular weight of 1818.24 g/mol, XLogP of -0.62, 59 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide is sourced from PubChem (CID 157358153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).