(2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C70H91ClF3N15O21S2 — CID 170901989

About (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 170901989) has the molecular formula C70H91ClF3N15O21S2 and a molecular weight of 1635.16 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 170901989
• Molecular Formula: C70H91ClF3N15O21S2
• Molecular Weight: 1635.16 g/mol
• Exact Mass: 1633.56
• IUPAC Name: (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C68H90ClN15O19S2.C2HF3O2/c1-38(85)58-66(100)80-53(64(98)76-48(59(71)93)30-41-9-17-45(86)18-10-41)37-105-104-36-52(79-61(95)49(31-39-5-13-43(69)14-6-39)74-55(88)22-21-54(67(101)102)84-28-26-82(34-56(89)90)24-25-83(27-29-84)35-57(91)92)65(99)78-51(33-42-11-19-46(87)20-12-42)63(97)77-50(32-40-7-15-44(16-8-40)73-68(72)103)62(96)75-47(60(94)81-58)4-2-3-23-70;3-2(4,5)1(6)7/h5-20,38,47-54,58,85-87H,2-4,21-37,70H2,1H3,(H2,71,93)(H,74,88)(H,75,96)(H,76,98)(H,77,97)(H,78,99)(H,79,95)(H,80,100)(H,81,94)(H,89,90)(H,91,92)(H,101,102)(H3,72,73,103);(H,6,7)/t38-,47+,48-,49+,50-,51+,52-,53+,54+,58+;/m1./s1
• InChIKey: QIQVDUHRNKAHTL-ACRRDPAOSA-N
• XLogP: -1.26
• TPSA: 576.64 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.16
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 170901989) is (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QIQVDUHRNKAHTL-ACRRDPAOSA-N. The full InChI is InChI=1S/C68H90ClN15O19S2.C2HF3O2/c1-38(85)58-66(100)80-53(64(98)76-48(59(71)93)30-41-9-17-45(86)18-10-41)37-105-104-36-52(79-61(95)49(31-39-5-13-43(69)14-6-39)74-55(88)22-21-54(67(101)102)84-28-26-82(34-56(89)90)24-25-83(27-29-84)35-57(91)92)65(99)78-51(33-42-11-19-46(87)20-12-42)63(97)77-50(32-40-7-15-44(16-8-40)73-68(72)103)62(96)75-47(60(94)81-58)4-2-3-23-70;3-2(4,5)1(6)7/h5-20,38,47-54,58,85-87H,2-4,21-37,70H2,1H3,(H2,71,93)(H,74,88)(H,75,96)(H,76,98)(H,77,97)(H,78,99)(H,79,95)(H,80,100)(H,81,94)(H,89,90)(H,91,92)(H,101,102)(H3,72,73,103);(H,6,7)/t38-,47+,48-,49+,50-,51+,52-,53+,54+,58+;/m1./s1.

What are the key properties of (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1635.16 g/mol, XLogP of -1.26, 29 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170901989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).