2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide

C54H88ClN17O12 — CID 154935049

About 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide

2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide (PubChem CID 154935049) has the molecular formula C54H88ClN17O12 and a molecular weight of 1202.86 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
• PubChem CID: 154935049
• Molecular Formula: C54H88ClN17O12
• Molecular Weight: 1202.86 g/mol
• Exact Mass: 1201.65
• IUPAC Name: 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
• SMILES: CCC(C)C1NCC(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)Nc2ccccc2Cl)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O
• InChI: InChI=1S/C54H88ClN17O12/c1-5-29(2)42-52(82)67-37(16-22-57)46(76)65-39(18-24-59)49(79)71-43(30(3)73)51(81)61-26-20-41(48(78)64-36(15-21-56)45(75)63-33(28-62-42)27-32-11-7-6-8-12-32)66-47(77)38(17-23-58)68-53(83)44(31(4)74)72-50(80)40(19-25-60)70-54(84)69-35-14-10-9-13-34(35)55/h6-14,29-31,33,36-44,62,73-74H,5,15-28,56-60H2,1-4H3,(H,61,81)(H,63,75)(H,64,78)(H,65,76)(H,66,77)(H,67,82)(H,68,83)(H,71,79)(H,72,80)(H2,69,70,84)
• InChIKey: ZRLCXVRDOVHTAX-UHFFFAOYSA-N
• XLogP: -5.02
• TPSA: 485.62 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.86
LogP ≤ 5	-5.02
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?

The IUPAC name of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide (CID 154935049) is 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide.

What is the SMILES notation for 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?

The canonical SMILES for 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide is CCC(C)C1NCC(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)Nc2ccccc2Cl)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O.

What is the InChIKey of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?

The InChIKey is ZRLCXVRDOVHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88ClN17O12/c1-5-29(2)42-52(82)67-37(16-22-57)46(76)65-39(18-24-59)49(79)71-43(30(3)73)51(81)61-26-20-41(48(78)64-36(15-21-56)45(75)63-33(28-62-42)27-32-11-7-6-8-12-32)66-47(77)38(17-23-58)68-53(83)44(31(4)74)72-50(80)40(19-25-60)70-54(84)69-35-14-10-9-13-34(35)55/h6-14,29-31,33,36-44,62,73-74H,5,15-28,56-60H2,1-4H3,(H,61,81)(H,63,75)(H,64,78)(H,65,76)(H,66,77)(H,67,82)(H,68,83)(H,71,79)(H,72,80)(H2,69,70,84).

What are the key properties of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?

2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide has a molecular weight of 1202.86 g/mol, XLogP of -5.02, 24 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 154935049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).