N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide

C63H101N15O11 — CID 170286172

About N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide

N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide (PubChem CID 170286172) has the molecular formula C63H101N15O11 and a molecular weight of 1244.59 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide
• PubChem CID: 170286172
• Molecular Formula: C63H101N15O11
• Molecular Weight: 1244.59 g/mol
• Exact Mass: 1243.78
• IUPAC Name: N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide
• SMILES: CCN1CCN(CC)CCN(CC(=O)NCc2ccc(NC(=O)COCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NC(C(=O)NCC(=O)N[C@@H](C)C(=O)NC(CC(C)C)CC(C)C)C(C)C)cc2)CCN(CC)CC1
• InChI: InChI=1S/C63H101N15O11/c1-11-75-22-24-76(12-2)26-28-78(29-27-77(13-3)25-23-75)39-57(83)65-33-46-18-20-48(21-19-46)71-59(85)41-89-40-58(84)67-35-53(79)66-36-55(81)73-52(32-47-34-64-51-17-15-14-16-50(47)51)62(87)68-38-56(82)74-60(44(8)9)63(88)69-37-54(80)70-45(10)61(86)72-49(30-42(4)5)31-43(6)7/h14-21,34,42-45,49,52,60,64H,11-13,22-33,35-41H2,1-10H3,(H,65,83)(H,66,79)(H,67,84)(H,68,87)(H,69,88)(H,70,80)(H,71,85)(H,72,86)(H,73,81)(H,74,82)/t45-,52-,60?/m0/s1
• InChIKey: XTTPFPZVDZCCEV-OLJQEZSQSA-N
• XLogP: 0.44
• TPSA: 328.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.59
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide?

The IUPAC name of N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide (CID 170286172) is N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide.

What is the SMILES notation for N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide?

The canonical SMILES for N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide is CCN1CCN(CC)CCN(CC(=O)NCc2ccc(NC(=O)COCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NC(C(=O)NCC(=O)N[C@@H](C)C(=O)NC(CC(C)C)CC(C)C)C(C)C)cc2)CCN(CC)CC1.

What is the InChIKey of N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide?

The InChIKey is XTTPFPZVDZCCEV-OLJQEZSQSA-N. The full InChI is InChI=1S/C63H101N15O11/c1-11-75-22-24-76(12-2)26-28-78(29-27-77(13-3)25-23-75)39-57(83)65-33-46-18-20-48(21-19-46)71-59(85)41-89-40-58(84)67-35-53(79)66-36-55(81)73-52(32-47-34-64-51-17-15-14-16-50(47)51)62(87)68-38-56(82)74-60(44(8)9)63(88)69-37-54(80)70-45(10)61(86)72-49(30-42(4)5)31-43(6)7/h14-21,34,42-45,49,52,60,64H,11-13,22-33,35-41H2,1-10H3,(H,65,83)(H,66,79)(H,67,84)(H,68,87)(H,69,88)(H,70,80)(H,71,85)(H,72,86)(H,73,81)(H,74,82)/t45-,52-,60?/m0/s1.

What are the key properties of N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide?

N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide has a molecular weight of 1244.59 g/mol, XLogP of 0.44, 34 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-[2-oxo-2-[4-[[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]methyl]anilino]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 170286172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).