(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C59H82N14O16 — CID 175610399

About (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 175610399) has the molecular formula C59H82N14O16 and a molecular weight of 1243.39 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 175610399
• Molecular Formula: C59H82N14O16
• Molecular Weight: 1243.39 g/mol
• Exact Mass: 1242.60
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• SMILES: CNCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3-c3nnn(C)c3-c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C59H82N14O16/c1-38(2)52(57(82)68-44(13-9-24-63-58(60)83)55(80)66-41-17-15-39(16-18-41)36-89-59(84)64-34-49(76)65-37-61-3)69-56(81)45(19-22-51(78)79)67-48(75)23-26-85-28-30-87-32-33-88-31-29-86-27-25-62-47(74)20-21-50(77)73-35-40-10-5-6-11-42(40)53-54(72(4)71-70-53)43-12-7-8-14-46(43)73/h5-8,10-12,14-18,38,44-45,52,61H,9,13,19-37H2,1-4H3,(H,62,74)(H,64,84)(H,65,76)(H,66,80)(H,67,75)(H,68,82)(H,69,81)(H,78,79)(H3,60,63,83)/t44-,45-,52-/m0/s1
• InChIKey: UEYBRGNMQAFLIK-VBVFVWGPSA-N
• XLogP: 0.93
• TPSA: 405.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.39
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 175610399) is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is CNCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3-c3nnn(C)c3-c3ccccc32)C(C)C)cc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is UEYBRGNMQAFLIK-VBVFVWGPSA-N. The full InChI is InChI=1S/C59H82N14O16/c1-38(2)52(57(82)68-44(13-9-24-63-58(60)83)55(80)66-41-17-15-39(16-18-41)36-89-59(84)64-34-49(76)65-37-61-3)69-56(81)45(19-22-51(78)79)67-48(75)23-26-85-28-30-87-32-33-88-31-29-86-27-25-62-47(74)20-21-50(77)73-35-40-10-5-6-11-42(40)53-54(72(4)71-70-53)43-12-7-8-14-46(43)73/h5-8,10-12,14-18,38,44-45,52,61H,9,13,19-37H2,1-4H3,(H,62,74)(H,64,84)(H,65,76)(H,66,80)(H,67,75)(H,68,82)(H,69,81)(H,78,79)(H3,60,63,83)/t44-,45-,52-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1243.39 g/mol, XLogP of 0.93, 39 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-(methylaminomethylamino)-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 175610399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).