2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid

C60H81N15O15 — CID 138663691

About 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid (PubChem CID 138663691) has the molecular formula C60H81N15O15 and a molecular weight of 1252.40 g/mol. Its IUPAC name is 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid
• PubChem CID: 138663691
• Molecular Formula: C60H81N15O15
• Molecular Weight: 1252.40 g/mol
• Exact Mass: 1251.60
• IUPAC Name: 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid
• SMILES: CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)c1ccc(NC(=O)CCNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C60H81N15O15/c1-73-48(9-5-21-66-55(86)41-14-16-43(17-15-41)69-49(77)20-23-65-51(79)36-74(26-24-63-34-52(80)81)28-29-75(37-54(84)85)27-25-64-35-53(82)83)58(89)71-45(8-4-22-67-60(61)62)57(88)72-46(32-39-10-13-40-6-2-3-7-42(40)30-39)56(87)68-33-50(78)70-47(59(73)90)31-38-11-18-44(76)19-12-38/h2-3,6-7,10-19,30,45-48,63-64,76H,4-5,8-9,20-29,31-37H2,1H3,(H,65,79)(H,66,86)(H,68,87)(H,69,77)(H,70,78)(H,71,89)(H,72,88)(H,80,81)(H,82,83)(H,84,85)(H4,61,62,67)/t45-,46-,47+,48+/m0/s1
• InChIKey: REPTXBVCFQPNLY-JRTLPCBOSA-N
• XLogP: -2.51
• TPSA: 451.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.40
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

The IUPAC name of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid (CID 138663691) is 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

The canonical SMILES for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid is CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)c1ccc(NC(=O)CCNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

The InChIKey is REPTXBVCFQPNLY-JRTLPCBOSA-N. The full InChI is InChI=1S/C60H81N15O15/c1-73-48(9-5-21-66-55(86)41-14-16-43(17-15-41)69-49(77)20-23-65-51(79)36-74(26-24-63-34-52(80)81)28-29-75(37-54(84)85)27-25-64-35-53(82)83)58(89)71-45(8-4-22-67-60(61)62)57(88)72-46(32-39-10-13-40-6-2-3-7-42(40)30-39)56(87)68-33-50(78)70-47(59(73)90)31-38-11-18-44(76)19-12-38/h2-3,6-7,10-19,30,45-48,63-64,76H,4-5,8-9,20-29,31-37H2,1H3,(H,65,79)(H,66,86)(H,68,87)(H,69,77)(H,70,78)(H,71,89)(H,72,88)(H,80,81)(H,82,83)(H,84,85)(H4,61,62,67)/t45-,46-,47+,48+/m0/s1.

What are the key properties of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid has a molecular weight of 1252.40 g/mol, XLogP of -2.51, 34 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 138663691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).