4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 58936855) has the molecular formula C57H84N14O24 and a molecular weight of 1349.37 g/mol. Its IUPAC name is 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID	58936855
Molecular Formula	C57H84N14O24
Molecular Weight	1349.37 g/mol
Exact Mass	1348.58
IUPAC Name	4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILES	CCCCC1NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)NC(C)(C)C)NC)C(C)OC(=O)C(CC(=O)c2ccccc2N)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC1=O
InChI	InChI=1S/C57H84N14O24/c1-9-10-15-30-49(87)66-33(20-43(81)82)51(89)62-26(3)47(85)65-32(19-42(79)80)48(86)60-22-40(76)64-36(24-72)53(91)69-45(25(2)16-41(77)78)55(93)68-35(17-37(73)28-13-11-12-14-29(28)58)56(94)95-27(4)46(54(92)61-23-39(75)63-30)70-52(90)34(21-44(83)84)67-50(88)31(59-8)18-38(74)71-57(5,6)7/h11-14,25-27,30-36,45-46,59,72H,9-10,15-24,58H2,1-8H3,(H,60,86)(H,61,92)(H,62,89)(H,63,75)(H,64,76)(H,65,85)(H,66,87)(H,67,88)(H,68,93)(H,69,91)(H,70,90)(H,71,74)(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKey	CVKAGHFOVBVPPS-UHFFFAOYSA-N
XLogP	-6.99
TPSA	600.05 Å²
H-Bond Donors	19
H-Bond Acceptors	22
Rotatable Bonds	23
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.37
LogP ≤ 5	-6.99
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 58936855) is 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid is CCCCC1NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)NC(C)(C)C)NC)C(C)OC(=O)C(CC(=O)c2ccccc2N)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC1=O.

What is the InChIKey of 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CVKAGHFOVBVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84N14O24/c1-9-10-15-30-49(87)66-33(20-43(81)82)51(89)62-26(3)47(85)65-32(19-42(79)80)48(86)60-22-40(76)64-36(24-72)53(91)69-45(25(2)16-41(77)78)55(93)68-35(17-37(73)28-13-11-12-14-29(28)58)56(94)95-27(4)46(54(92)61-23-39(75)63-30)70-52(90)34(21-44(83)84)67-50(88)31(59-8)18-38(74)71-57(5,6)7/h11-14,25-27,30-36,45-46,59,72H,9-10,15-24,58H2,1-8H3,(H,60,86)(H,61,92)(H,62,89)(H,63,75)(H,64,76)(H,65,85)(H,66,87)(H,67,88)(H,68,93)(H,69,91)(H,70,90)(H,71,74)(H,77,78)(H,79,80)(H,81,82)(H,83,84).

What are the key properties of 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[4-(tert-butylamino)-2-(methylamino)-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58936855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).